6-[13-[(2-amino-3-pyridinyl)methyl]-8-chloro-3-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-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

C29H29ClF4N8O2 — CID 165405726

IUPAC6-[13-[(2-amino-3-pyridinyl)methyl]-8-chloro-3-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-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(-c2cc3nc(OC[C@@H]4C[C@@H](F)CN4C)nc4c3c(c2Cl)OCCN4Cc2cccnc2N)c1C(F)(F)F
InChIInChI=1S/C29H29ClF4N8O2/c1-14-8-20(35)39-24(22(14)29(32,33)34)18-10-19-21-25(23(18)30)43-7-6-42(11-15-4-3-5-37-26(15)36)27(21)40-28(38-19)44-13-17-9-16(31)12-41(17)2/h3-5,8,10,16-17H,6-7,9,11-13H2,1-2H3,(H2,35,39)(H2,36,37)/t16-,17+/m1/s1
InChIKeyBIRDZJZVFIDTLW-SJORKVTESA-N
MW633.05 g/mol
LogP5.05
Rot. Bonds6

About 6-[13-[(2-amino-3-pyridinyl)methyl]-8-chloro-3-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-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-[(2-amino-3-pyridinyl)methyl]-8-chloro-3-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-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 165405726) has the molecular formula C29H29ClF4N8O2 and a molecular weight of 633.05 g/mol. Its IUPAC name is 6-[13-[(2-amino-3-pyridinyl)methyl]-8-chloro-3-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-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-[(2-amino-3-pyridinyl)methyl]-8-chloro-3-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-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 CID165405726
Molecular FormulaC29H29ClF4N8O2
Molecular Weight633.05 g/mol
Exact Mass632.20
IUPAC Name6-[13-[(2-amino-3-pyridinyl)methyl]-8-chloro-3-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-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(-c2cc3nc(OC[C@@H]4C[C@@H](F)CN4C)nc4c3c(c2Cl)OCCN4Cc2cccnc2N)c1C(F)(F)F
InChIInChI=1S/C29H29ClF4N8O2/c1-14-8-20(35)39-24(22(14)29(32,33)34)18-10-19-21-25(23(18)30)43-7-6-42(11-15-4-3-5-37-26(15)36)27(21)40-28(38-19)44-13-17-9-16(31)12-41(17)2/h3-5,8,10,16-17H,6-7,9,11-13H2,1-2H3,(H2,35,39)(H2,36,37)/t16-,17+/m1/s1
InChIKeyBIRDZJZVFIDTLW-SJORKVTESA-N
XLogP5.05
TPSA128.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.05
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-[13-[(2-amino-3-pyridinyl)methyl]-8-chloro-3-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[13-[(2-amino-3-pyridinyl)methyl]-8-chloro-3-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-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-[(2-amino-3-pyridinyl)methyl]-8-chloro-3-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-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 165405726) is 6-[13-[(2-amino-3-pyridinyl)methyl]-8-chloro-3-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-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-[(2-amino-3-pyridinyl)methyl]-8-chloro-3-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-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-[(2-amino-3-pyridinyl)methyl]-8-chloro-3-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-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(-c2cc3nc(OC[C@@H]4C[C@@H](F)CN4C)nc4c3c(c2Cl)OCCN4Cc2cccnc2N)c1C(F)(F)F.
What is the InChIKey of 6-[13-[(2-amino-3-pyridinyl)methyl]-8-chloro-3-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-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 BIRDZJZVFIDTLW-SJORKVTESA-N. The full InChI is InChI=1S/C29H29ClF4N8O2/c1-14-8-20(35)39-24(22(14)29(32,33)34)18-10-19-21-25(23(18)30)43-7-6-42(11-15-4-3-5-37-26(15)36)27(21)40-28(38-19)44-13-17-9-16(31)12-41(17)2/h3-5,8,10,16-17H,6-7,9,11-13H2,1-2H3,(H2,35,39)(H2,36,37)/t16-,17+/m1/s1.
What are the key properties of 6-[13-[(2-amino-3-pyridinyl)methyl]-8-chloro-3-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-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-[(2-amino-3-pyridinyl)methyl]-8-chloro-3-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-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 633.05 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[13-[(2-amino-3-pyridinyl)methyl]-8-chloro-3-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-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 165405726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).