3-[(1R)-1-[7-[2-chloro-3-methyl-6-(trifluoromethyl)phenyl]-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine

C41H37ClF4N6O3S — CID 175625313

IUPAC3-[(1R)-1-[7-[2-chloro-3-methyl-6-(trifluoromethyl)phenyl]-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2ncccc2[C@@H](C)N2CCOc3nc(-c4c(C(F)(F)F)ccc(C)c4Cl)c(F)c4nc(SC)nc2c34)cc1
InChIInChI=1S/C41H37ClF4N6O3S/c1-23-8-17-30(41(44,45)46)31(33(23)42)35-34(43)36-32-38(50-40(49-36)56-5)52(19-20-55-39(32)48-35)24(2)29-7-6-18-47-37(29)51(21-25-9-13-27(53-3)14-10-25)22-26-11-15-28(54-4)16-12-26/h6-18,24H,19-22H2,1-5H3/t24-/m1/s1
InChIKeyTUPWFXYAICZVIY-XMMPIXPASA-N
MW805.30 g/mol
LogP10.11
Rot. Bonds11

About 3-[(1R)-1-[7-[2-chloro-3-methyl-6-(trifluoromethyl)phenyl]-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine

3-[(1R)-1-[7-[2-chloro-3-methyl-6-(trifluoromethyl)phenyl]-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine (PubChem CID 175625313) has the molecular formula C41H37ClF4N6O3S and a molecular weight of 805.30 g/mol. Its IUPAC name is 3-[(1R)-1-[7-[2-chloro-3-methyl-6-(trifluoromethyl)phenyl]-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine.

Molecular Properties

Compound Name3-[(1R)-1-[7-[2-chloro-3-methyl-6-(trifluoromethyl)phenyl]-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine
PubChem CID175625313
Molecular FormulaC41H37ClF4N6O3S
Molecular Weight805.30 g/mol
Exact Mass804.23
IUPAC Name3-[(1R)-1-[7-[2-chloro-3-methyl-6-(trifluoromethyl)phenyl]-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2ncccc2[C@@H](C)N2CCOc3nc(-c4c(C(F)(F)F)ccc(C)c4Cl)c(F)c4nc(SC)nc2c34)cc1
InChIInChI=1S/C41H37ClF4N6O3S/c1-23-8-17-30(41(44,45)46)31(33(23)42)35-34(43)36-32-38(50-40(49-36)56-5)52(19-20-55-39(32)48-35)24(2)29-7-6-18-47-37(29)51(21-25-9-13-27(53-3)14-10-25)22-26-11-15-28(54-4)16-12-26/h6-18,24H,19-22H2,1-5H3/t24-/m1/s1
InChIKeyTUPWFXYAICZVIY-XMMPIXPASA-N
XLogP10.11
TPSA85.73 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.30
LogP ≤ 510.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 3-[(1R)-1-[7-[2-chloro-3-methyl-6-(trifluoromethyl)phenyl]-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine with MolForge

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Related Compounds

3-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-5-fluoro-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N,N-bis[(4-methoxyphenyl)methyl]pyrazin-2-amine
CID 171756832
6-[13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-8-chloro-6-fluoro-3-(1,3,4,6,7,8-hexahydropyrrolo[2,1-c][1,4]oxazin-8a-ylmethoxy)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 172513024
6-[13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-8-chloro-3-[2-[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]propan-2-yloxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 172512941
(6S,8S)-8-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-8-chloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-3-yl]oxymethyl]-4-oxa-1-azabicyclo[4.2.0]octan-2-one
CID 172512991
6-[3-[[(6S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-13-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]-8-chloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 172513018
4-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-3,8-dichloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N,N-bis[(4-methoxyphenyl)methyl]pyridazin-3-amine
CID 172513068
3-[(1R)-1-(7-chloro-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-N-[(4-methoxyphenyl)methyl]pyrazin-2-amine
CID 171756656
3-[1-[6-fluoro-7-[1-iodophosphanyl-6-methyl-5-(trifluoromethyl)indazol-4-yl]-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine
CID 176974501
tert-butyl N-[3-[(1R)-1-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-6-iodo-5-methylphenyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 171756726
4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 171756757
tert-butyl N-[3-[(1R)-1-(7-chloro-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-2-pyridinyl]carbamate
CID 171756897
[3-[(1R)-1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-6-fluoro-3-[(1-methylsulfonylpiperidin-4-yl)methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-2-pyridinyl]carbamic acid
CID 174189750

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[7-[2-chloro-3-methyl-6-(trifluoromethyl)phenyl]-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine?
The IUPAC name of 3-[(1R)-1-[7-[2-chloro-3-methyl-6-(trifluoromethyl)phenyl]-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine (CID 175625313) is 3-[(1R)-1-[7-[2-chloro-3-methyl-6-(trifluoromethyl)phenyl]-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine.
What is the SMILES notation for 3-[(1R)-1-[7-[2-chloro-3-methyl-6-(trifluoromethyl)phenyl]-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine?
The canonical SMILES for 3-[(1R)-1-[7-[2-chloro-3-methyl-6-(trifluoromethyl)phenyl]-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine is COc1ccc(CN(Cc2ccc(OC)cc2)c2ncccc2[C@@H](C)N2CCOc3nc(-c4c(C(F)(F)F)ccc(C)c4Cl)c(F)c4nc(SC)nc2c34)cc1.
What is the InChIKey of 3-[(1R)-1-[7-[2-chloro-3-methyl-6-(trifluoromethyl)phenyl]-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine?
The InChIKey is TUPWFXYAICZVIY-XMMPIXPASA-N. The full InChI is InChI=1S/C41H37ClF4N6O3S/c1-23-8-17-30(41(44,45)46)31(33(23)42)35-34(43)36-32-38(50-40(49-36)56-5)52(19-20-55-39(32)48-35)24(2)29-7-6-18-47-37(29)51(21-25-9-13-27(53-3)14-10-25)22-26-11-15-28(54-4)16-12-26/h6-18,24H,19-22H2,1-5H3/t24-/m1/s1.
What are the key properties of 3-[(1R)-1-[7-[2-chloro-3-methyl-6-(trifluoromethyl)phenyl]-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine?
3-[(1R)-1-[7-[2-chloro-3-methyl-6-(trifluoromethyl)phenyl]-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine has a molecular weight of 805.30 g/mol, XLogP of 10.11, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[7-[2-chloro-3-methyl-6-(trifluoromethyl)phenyl]-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine is sourced from PubChem (CID 175625313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).