4-[6-[6-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile

C30H28FN9O — CID 155181104

IUPAC4-[6-[6-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESN#Cc1cnn2cc(N3CC[C@H](O)C3)cc(-c3ccc(N4CC5CC(C4)N5Cc4cnc5[nH]cc(F)c5c4)nc3)c12
InChIInChI=1S/C30H28FN9O/c31-27-12-35-30-26(27)5-18(9-34-30)13-39-22-6-23(39)15-38(14-22)28-2-1-19(10-33-28)25-7-21(37-4-3-24(41)17-37)16-40-29(25)20(8-32)11-36-40/h1-2,5,7,9-12,16,22-24,41H,3-4,6,13-15,17H2,(H,34,35)/t22?,23?,24-/m0/s1
InChIKeyNLYPMPODHBHOBD-VHYCJAOWSA-N
MW549.61 g/mol
LogP3.32
Rot. Bonds5

About 4-[6-[6-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile

4-[6-[6-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 155181104) has the molecular formula C30H28FN9O and a molecular weight of 549.61 g/mol. Its IUPAC name is 4-[6-[6-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[6-[6-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile
PubChem CID155181104
Molecular FormulaC30H28FN9O
Molecular Weight549.61 g/mol
Exact Mass549.24
IUPAC Name4-[6-[6-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESN#Cc1cnn2cc(N3CC[C@H](O)C3)cc(-c3ccc(N4CC5CC(C4)N5Cc4cnc5[nH]cc(F)c5c4)nc3)c12
InChIInChI=1S/C30H28FN9O/c31-27-12-35-30-26(27)5-18(9-34-30)13-39-22-6-23(39)15-38(14-22)28-2-1-19(10-33-28)25-7-21(37-4-3-24(41)17-37)16-40-29(25)20(8-32)11-36-40/h1-2,5,7,9-12,16,22-24,41H,3-4,6,13-15,17H2,(H,34,35)/t22?,23?,24-/m0/s1
InChIKeyNLYPMPODHBHOBD-VHYCJAOWSA-N
XLogP3.32
TPSA112.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.61
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[6-[6-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[6-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The IUPAC name of 4-[6-[6-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 155181104) is 4-[6-[6-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[6-[6-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The canonical SMILES for 4-[6-[6-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile is N#Cc1cnn2cc(N3CC[C@H](O)C3)cc(-c3ccc(N4CC5CC(C4)N5Cc4cnc5[nH]cc(F)c5c4)nc3)c12.
What is the InChIKey of 4-[6-[6-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The InChIKey is NLYPMPODHBHOBD-VHYCJAOWSA-N. The full InChI is InChI=1S/C30H28FN9O/c31-27-12-35-30-26(27)5-18(9-34-30)13-39-22-6-23(39)15-38(14-22)28-2-1-19(10-33-28)25-7-21(37-4-3-24(41)17-37)16-40-29(25)20(8-32)11-36-40/h1-2,5,7,9-12,16,22-24,41H,3-4,6,13-15,17H2,(H,34,35)/t22?,23?,24-/m0/s1.
What are the key properties of 4-[6-[6-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
4-[6-[6-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 549.61 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[6-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 155181104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).