N-[(1R,5S)-3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]-3,3,3-trifluoropropanamide

C25H27ClF3N7O — CID 139513455

IUPACN-[(1R,5S)-3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]-3,3,3-trifluoropropanamide
SMILESC[C@@H]1Cc2ncnc(N3C[C@H]4CC[C@@H](C3)C4NC(=O)CC(F)(F)F)c2CN1c1cc(Cl)nc2[nH]ccc12
InChIInChI=1S/C25H27ClF3N7O/c1-13-6-18-17(11-36(13)19-7-20(26)33-23-16(19)4-5-30-23)24(32-12-31-18)35-9-14-2-3-15(10-35)22(14)34-21(37)8-25(27,28)29/h4-5,7,12-15,22H,2-3,6,8-11H2,1H3,(H,30,33)(H,34,37)/t13-,14-,15+,22?/m1/s1
InChIKeyYJJUAZCQLPDULG-OBWRZNLWSA-N
MW533.99 g/mol
LogP4.24
Rot. Bonds4

About N-[(1R,5S)-3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]-3,3,3-trifluoropropanamide

N-[(1R,5S)-3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]-3,3,3-trifluoropropanamide (PubChem CID 139513455) has the molecular formula C25H27ClF3N7O and a molecular weight of 533.99 g/mol. Its IUPAC name is N-[(1R,5S)-3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-[(1R,5S)-3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]-3,3,3-trifluoropropanamide
PubChem CID139513455
Molecular FormulaC25H27ClF3N7O
Molecular Weight533.99 g/mol
Exact Mass533.19
IUPAC NameN-[(1R,5S)-3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]-3,3,3-trifluoropropanamide
SMILESC[C@@H]1Cc2ncnc(N3C[C@H]4CC[C@@H](C3)C4NC(=O)CC(F)(F)F)c2CN1c1cc(Cl)nc2[nH]ccc12
InChIInChI=1S/C25H27ClF3N7O/c1-13-6-18-17(11-36(13)19-7-20(26)33-23-16(19)4-5-30-23)24(32-12-31-18)35-9-14-2-3-15(10-35)22(14)34-21(37)8-25(27,28)29/h4-5,7,12-15,22H,2-3,6,8-11H2,1H3,(H,30,33)(H,34,37)/t13-,14-,15+,22?/m1/s1
InChIKeyYJJUAZCQLPDULG-OBWRZNLWSA-N
XLogP4.24
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.99
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-[(1R,5S)-3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]-3,3,3-trifluoropropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S)-3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]-3,3,3-trifluoropropanamide?
The IUPAC name of N-[(1R,5S)-3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]-3,3,3-trifluoropropanamide (CID 139513455) is N-[(1R,5S)-3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-[(1R,5S)-3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]-3,3,3-trifluoropropanamide?
The canonical SMILES for N-[(1R,5S)-3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]-3,3,3-trifluoropropanamide is C[C@@H]1Cc2ncnc(N3C[C@H]4CC[C@@H](C3)C4NC(=O)CC(F)(F)F)c2CN1c1cc(Cl)nc2[nH]ccc12.
What is the InChIKey of N-[(1R,5S)-3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]-3,3,3-trifluoropropanamide?
The InChIKey is YJJUAZCQLPDULG-OBWRZNLWSA-N. The full InChI is InChI=1S/C25H27ClF3N7O/c1-13-6-18-17(11-36(13)19-7-20(26)33-23-16(19)4-5-30-23)24(32-12-31-18)35-9-14-2-3-15(10-35)22(14)34-21(37)8-25(27,28)29/h4-5,7,12-15,22H,2-3,6,8-11H2,1H3,(H,30,33)(H,34,37)/t13-,14-,15+,22?/m1/s1.
What are the key properties of N-[(1R,5S)-3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]-3,3,3-trifluoropropanamide?
N-[(1R,5S)-3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]-3,3,3-trifluoropropanamide has a molecular weight of 533.99 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5S)-3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 139513455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).