6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[[(3S)-morpholin-3-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

C29H29ClF4N8O3 — CID 172513039

IUPAC6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[[(3S)-morpholin-3-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
SMILESCc1cc(N)nc(-c2c(Cl)c3c4c(nc(OC[C@@H]5COCCN5)nc4c2F)N([C@H](C)c2cccnc2N)CCO3)c1C(F)(F)F
InChIInChI=1S/C29H29ClF4N8O3/c1-13-10-17(35)39-23(20(13)29(32,33)34)18-21(30)25-19-24(22(18)31)40-28(45-12-15-11-43-8-6-37-15)41-27(19)42(7-9-44-25)14(2)16-4-3-5-38-26(16)36/h3-5,10,14-15,37H,6-9,11-12H2,1-2H3,(H2,35,39)(H2,36,38)/t14-,15+/m1/s1
InChIKeyATSBYNXIDKIGSG-CABCVRRESA-N
MW649.05 g/mol
LogP4.70
Rot. Bonds6

About 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[[(3S)-morpholin-3-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

6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[[(3S)-morpholin-3-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 (PubChem CID 172513039) has the molecular formula C29H29ClF4N8O3 and a molecular weight of 649.05 g/mol. Its IUPAC name is 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[[(3S)-morpholin-3-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.

Molecular Properties

Compound Name6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[[(3S)-morpholin-3-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
PubChem CID172513039
Molecular FormulaC29H29ClF4N8O3
Molecular Weight649.05 g/mol
Exact Mass648.20
IUPAC Name6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[[(3S)-morpholin-3-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
SMILESCc1cc(N)nc(-c2c(Cl)c3c4c(nc(OC[C@@H]5COCCN5)nc4c2F)N([C@H](C)c2cccnc2N)CCO3)c1C(F)(F)F
InChIInChI=1S/C29H29ClF4N8O3/c1-13-10-17(35)39-23(20(13)29(32,33)34)18-21(30)25-19-24(22(18)31)40-28(45-12-15-11-43-8-6-37-15)41-27(19)42(7-9-44-25)14(2)16-4-3-5-38-26(16)36/h3-5,10,14-15,37H,6-9,11-12H2,1-2H3,(H2,35,39)(H2,36,38)/t14-,15+/m1/s1
InChIKeyATSBYNXIDKIGSG-CABCVRRESA-N
XLogP4.70
TPSA146.56 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.05
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[[(3S)-morpholin-3-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[[(3S)-morpholin-3-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?
The IUPAC name of 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[[(3S)-morpholin-3-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 172513039) is 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[[(3S)-morpholin-3-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.
What is the SMILES notation for 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[[(3S)-morpholin-3-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?
The canonical SMILES for 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[[(3S)-morpholin-3-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 is Cc1cc(N)nc(-c2c(Cl)c3c4c(nc(OC[C@@H]5COCCN5)nc4c2F)N([C@H](C)c2cccnc2N)CCO3)c1C(F)(F)F.
What is the InChIKey of 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[[(3S)-morpholin-3-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?
The InChIKey is ATSBYNXIDKIGSG-CABCVRRESA-N. The full InChI is InChI=1S/C29H29ClF4N8O3/c1-13-10-17(35)39-23(20(13)29(32,33)34)18-21(30)25-19-24(22(18)31)40-28(45-12-15-11-43-8-6-37-15)41-27(19)42(7-9-44-25)14(2)16-4-3-5-38-26(16)36/h3-5,10,14-15,37H,6-9,11-12H2,1-2H3,(H2,35,39)(H2,36,38)/t14-,15+/m1/s1.
What are the key properties of 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[[(3S)-morpholin-3-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?
6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[[(3S)-morpholin-3-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 has a molecular weight of 649.05 g/mol, XLogP of 4.70, 6 rotatable bonds, 3 hydrogen bond donors, and 11 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-[[(3S)-morpholin-3-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 is sourced from PubChem (CID 172513039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).