6-[6-chloro-13-[1-[5-(cyclopropylmethylamino)-3-pyridinyl]ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

C44H43ClF3N7O3 — CID 174189585

IUPAC6-[6-chloro-13-[1-[5-(cyclopropylmethylamino)-3-pyridinyl]ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3cc4c5c(c3Cl)NCN=C5N(C(C)c3cncc(NCC5CC5)c3)C=CO4)n2)cc1
InChIInChI=1S/C44H43ClF3N7O3/c1-26-17-37(54(23-29-7-11-33(56-3)12-8-29)24-30-9-13-34(57-4)14-10-30)53-41(39(26)44(46,47)48)35-19-36-38-42(40(35)45)51-25-52-43(38)55(15-16-58-36)27(2)31-18-32(22-49-21-31)50-20-28-5-6-28/h7-19,21-22,27-28,50-51H,5-6,20,23-25H2,1-4H3
InChIKeyCMBPCFCDXGSRIC-UHFFFAOYSA-N
MW810.32 g/mol
LogP10.23
Rot. Bonds13

About 6-[6-chloro-13-[1-[5-(cyclopropylmethylamino)-3-pyridinyl]ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

6-[6-chloro-13-[1-[5-(cyclopropylmethylamino)-3-pyridinyl]ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 174189585) has the molecular formula C44H43ClF3N7O3 and a molecular weight of 810.32 g/mol. Its IUPAC name is 6-[6-chloro-13-[1-[5-(cyclopropylmethylamino)-3-pyridinyl]ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name6-[6-chloro-13-[1-[5-(cyclopropylmethylamino)-3-pyridinyl]ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
PubChem CID174189585
Molecular FormulaC44H43ClF3N7O3
Molecular Weight810.32 g/mol
Exact Mass809.31
IUPAC Name6-[6-chloro-13-[1-[5-(cyclopropylmethylamino)-3-pyridinyl]ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3cc4c5c(c3Cl)NCN=C5N(C(C)c3cncc(NCC5CC5)c3)C=CO4)n2)cc1
InChIInChI=1S/C44H43ClF3N7O3/c1-26-17-37(54(23-29-7-11-33(56-3)12-8-29)24-30-9-13-34(57-4)14-10-30)53-41(39(26)44(46,47)48)35-19-36-38-42(40(35)45)51-25-52-43(38)55(15-16-58-36)27(2)31-18-32(22-49-21-31)50-20-28-5-6-28/h7-19,21-22,27-28,50-51H,5-6,20,23-25H2,1-4H3
InChIKeyCMBPCFCDXGSRIC-UHFFFAOYSA-N
XLogP10.23
TPSA96.37 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.32
LogP ≤ 510.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-[6-chloro-13-[1-[5-(cyclopropylmethylamino)-3-pyridinyl]ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[6-chloro-13-[1-[5-(cyclopropylmethylamino)-3-pyridinyl]ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 6-[6-chloro-13-[1-[5-(cyclopropylmethylamino)-3-pyridinyl]ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 174189585) is 6-[6-chloro-13-[1-[5-(cyclopropylmethylamino)-3-pyridinyl]ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 6-[6-chloro-13-[1-[5-(cyclopropylmethylamino)-3-pyridinyl]ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 6-[6-chloro-13-[1-[5-(cyclopropylmethylamino)-3-pyridinyl]ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3cc4c5c(c3Cl)NCN=C5N(C(C)c3cncc(NCC5CC5)c3)C=CO4)n2)cc1.
What is the InChIKey of 6-[6-chloro-13-[1-[5-(cyclopropylmethylamino)-3-pyridinyl]ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is CMBPCFCDXGSRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43ClF3N7O3/c1-26-17-37(54(23-29-7-11-33(56-3)12-8-29)24-30-9-13-34(57-4)14-10-30)53-41(39(26)44(46,47)48)35-19-36-38-42(40(35)45)51-25-52-43(38)55(15-16-58-36)27(2)31-18-32(22-49-21-31)50-20-28-5-6-28/h7-19,21-22,27-28,50-51H,5-6,20,23-25H2,1-4H3.
What are the key properties of 6-[6-chloro-13-[1-[5-(cyclopropylmethylamino)-3-pyridinyl]ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
6-[6-chloro-13-[1-[5-(cyclopropylmethylamino)-3-pyridinyl]ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 810.32 g/mol, XLogP of 10.23, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-chloro-13-[1-[5-(cyclopropylmethylamino)-3-pyridinyl]ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 174189585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).