6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

C25H22ClF4N7O2 — CID 172512893

IUPAC6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCOc1nc2c3c(c(Cl)c(-c4nc(N)cc(C)c4C(F)(F)F)c(F)c3n1)OCCN2[C@H](C)c1cccnc1N
InChIInChI=1S/C25H22ClF4N7O2/c1-10-9-13(31)34-19(16(10)25(28,29)30)14-17(26)21-15-20(18(14)27)35-24(38-3)36-23(15)37(7-8-39-21)11(2)12-5-4-6-33-22(12)32/h4-6,9,11H,7-8H2,1-3H3,(H2,31,34)(H2,32,33)/t11-/m1/s1
InChIKeyDSLZJMFUDIWLAP-LLVKDONJSA-N
MW563.94 g/mol
LogP5.34
Rot. Bonds4

About 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 172512893) has the molecular formula C25H22ClF4N7O2 and a molecular weight of 563.94 g/mol. Its IUPAC name is 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
PubChem CID172512893
Molecular FormulaC25H22ClF4N7O2
Molecular Weight563.94 g/mol
Exact Mass563.15
IUPAC Name6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCOc1nc2c3c(c(Cl)c(-c4nc(N)cc(C)c4C(F)(F)F)c(F)c3n1)OCCN2[C@H](C)c1cccnc1N
InChIInChI=1S/C25H22ClF4N7O2/c1-10-9-13(31)34-19(16(10)25(28,29)30)14-17(26)21-15-20(18(14)27)35-24(38-3)36-23(15)37(7-8-39-21)11(2)12-5-4-6-33-22(12)32/h4-6,9,11H,7-8H2,1-3H3,(H2,31,34)(H2,32,33)/t11-/m1/s1
InChIKeyDSLZJMFUDIWLAP-LLVKDONJSA-N
XLogP5.34
TPSA125.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.94
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine with MolForge

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Related Compounds

6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-(2-methoxy-2-methylpropoxy)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 172513102
3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-13-[(1R)-1-(2-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]cyclobutan-1-ol
CID 172513060
6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[1-(2-methoxyethyl)piperidin-4-yl]oxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 172513104
6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-3-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 172513126
6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 174189861
6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-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-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 172512995
6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-3-[[(2R,8S)-2-ethoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 172513076
1-[(6R,8aR)-6-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-13-[(1R)-1-(2-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]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone
CID 172513014
4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 175626269
4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 176974614
6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6,8-difluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 172513094
5-[(1R)-1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3-[[(5S)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyrimidin-4-amine
CID 172512999

Frequently Asked Questions

What is the IUPAC name of 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 172512893) is 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is COc1nc2c3c(c(Cl)c(-c4nc(N)cc(C)c4C(F)(F)F)c(F)c3n1)OCCN2[C@H](C)c1cccnc1N.
What is the InChIKey of 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is DSLZJMFUDIWLAP-LLVKDONJSA-N. The full InChI is InChI=1S/C25H22ClF4N7O2/c1-10-9-13(31)34-19(16(10)25(28,29)30)14-17(26)21-15-20(18(14)27)35-24(38-3)36-23(15)37(7-8-39-21)11(2)12-5-4-6-33-22(12)32/h4-6,9,11H,7-8H2,1-3H3,(H2,31,34)(H2,32,33)/t11-/m1/s1.
What are the key properties of 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 563.94 g/mol, XLogP of 5.34, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 172512893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).