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

C29H26ClF4N9O2 — CID 172512894

IUPAC6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-(2-pyrazol-1-ylethoxy)-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(OCCn5cccn5)nc4c2F)N([C@H](C)c2cccnc2N)CCO3)c1C(F)(F)F
InChIInChI=1S/C29H26ClF4N9O2/c1-14-13-17(35)39-23(20(14)29(32,33)34)18-21(30)25-19-24(22(18)31)40-28(45-11-9-42-8-4-7-38-42)41-27(19)43(10-12-44-25)15(2)16-5-3-6-37-26(16)36/h3-8,13,15H,9-12H2,1-2H3,(H2,35,39)(H2,36,37)/t15-/m1/s1
InChIKeySBLPUVYIEMXPRP-OAHLLOKOSA-N
MW644.03 g/mol
LogP5.61
Rot. Bonds7

About 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-(2-pyrazol-1-ylethoxy)-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-(2-pyrazol-1-ylethoxy)-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 172512894) has the molecular formula C29H26ClF4N9O2 and a molecular weight of 644.03 g/mol. Its IUPAC name is 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-(2-pyrazol-1-ylethoxy)-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-(2-pyrazol-1-ylethoxy)-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 CID172512894
Molecular FormulaC29H26ClF4N9O2
Molecular Weight644.03 g/mol
Exact Mass643.18
IUPAC Name6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-(2-pyrazol-1-ylethoxy)-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(OCCn5cccn5)nc4c2F)N([C@H](C)c2cccnc2N)CCO3)c1C(F)(F)F
InChIInChI=1S/C29H26ClF4N9O2/c1-14-13-17(35)39-23(20(14)29(32,33)34)18-21(30)25-19-24(22(18)31)40-28(45-11-9-42-8-4-7-38-42)41-27(19)43(10-12-44-25)15(2)16-5-3-6-37-26(16)36/h3-8,13,15H,9-12H2,1-2H3,(H2,35,39)(H2,36,37)/t15-/m1/s1
InChIKeySBLPUVYIEMXPRP-OAHLLOKOSA-N
XLogP5.61
TPSA143.12 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500644.03
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-(2-pyrazol-1-ylethoxy)-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-(2-pyrazol-1-ylethoxy)-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-(2-pyrazol-1-ylethoxy)-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 172512894) is 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-(2-pyrazol-1-ylethoxy)-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-(2-pyrazol-1-ylethoxy)-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-(2-pyrazol-1-ylethoxy)-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(OCCn5cccn5)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-(2-pyrazol-1-ylethoxy)-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 SBLPUVYIEMXPRP-OAHLLOKOSA-N. The full InChI is InChI=1S/C29H26ClF4N9O2/c1-14-13-17(35)39-23(20(14)29(32,33)34)18-21(30)25-19-24(22(18)31)40-28(45-11-9-42-8-4-7-38-42)41-27(19)43(10-12-44-25)15(2)16-5-3-6-37-26(16)36/h3-8,13,15H,9-12H2,1-2H3,(H2,35,39)(H2,36,37)/t15-/m1/s1.
What are the key properties of 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-(2-pyrazol-1-ylethoxy)-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-(2-pyrazol-1-ylethoxy)-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 644.03 g/mol, XLogP of 5.61, 7 rotatable bonds, 2 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-(2-pyrazol-1-ylethoxy)-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 172512894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).