[[5-[4-fluoro-3-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol

C29H26FN9O — CID 137232589

IUPAC[[5-[4-fluoro-3-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol
SMILESOC(Nc1cncc(-c2ncc3[nH]nc(-c4nc5c(N6CCCCC6)cncc5[nH]4)c3c2F)c1)c1ccccc1
InChIInChI=1S/C29H26FN9O/c30-24-23-20(15-33-25(24)18-11-19(13-31-12-18)34-29(40)17-7-3-1-4-8-17)37-38-27(23)28-35-21-14-32-16-22(26(21)36-28)39-9-5-2-6-10-39/h1,3-4,7-8,11-16,29,34,40H,2,5-6,9-10H2,(H,35,36)(H,37,38)
InChIKeyDCNHVZZKMGVLAZ-UHFFFAOYSA-N
MW535.59 g/mol
LogP5.19
Rot. Bonds6

About [[5-[4-fluoro-3-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol

[[5-[4-fluoro-3-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol (PubChem CID 137232589) has the molecular formula C29H26FN9O and a molecular weight of 535.59 g/mol. Its IUPAC name is [[5-[4-fluoro-3-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol.

Molecular Properties

Compound Name[[5-[4-fluoro-3-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol
PubChem CID137232589
Molecular FormulaC29H26FN9O
Molecular Weight535.59 g/mol
Exact Mass535.22
IUPAC Name[[5-[4-fluoro-3-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol
SMILESOC(Nc1cncc(-c2ncc3[nH]nc(-c4nc5c(N6CCCCC6)cncc5[nH]4)c3c2F)c1)c1ccccc1
InChIInChI=1S/C29H26FN9O/c30-24-23-20(15-33-25(24)18-11-19(13-31-12-18)34-29(40)17-7-3-1-4-8-17)37-38-27(23)28-35-21-14-32-16-22(26(21)36-28)39-9-5-2-6-10-39/h1,3-4,7-8,11-16,29,34,40H,2,5-6,9-10H2,(H,35,36)(H,37,38)
InChIKeyDCNHVZZKMGVLAZ-UHFFFAOYSA-N
XLogP5.19
TPSA131.53 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.59
LogP ≤ 55.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[5-[4-fluoro-3-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol?
The IUPAC name of [[5-[4-fluoro-3-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol (CID 137232589) is [[5-[4-fluoro-3-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol.
What is the SMILES notation for [[5-[4-fluoro-3-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol?
The canonical SMILES for [[5-[4-fluoro-3-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol is OC(Nc1cncc(-c2ncc3[nH]nc(-c4nc5c(N6CCCCC6)cncc5[nH]4)c3c2F)c1)c1ccccc1.
What is the InChIKey of [[5-[4-fluoro-3-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol?
The InChIKey is DCNHVZZKMGVLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN9O/c30-24-23-20(15-33-25(24)18-11-19(13-31-12-18)34-29(40)17-7-3-1-4-8-17)37-38-27(23)28-35-21-14-32-16-22(26(21)36-28)39-9-5-2-6-10-39/h1,3-4,7-8,11-16,29,34,40H,2,5-6,9-10H2,(H,35,36)(H,37,38).
What are the key properties of [[5-[4-fluoro-3-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol?
[[5-[4-fluoro-3-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol has a molecular weight of 535.59 g/mol, XLogP of 5.19, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[4-fluoro-3-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-phenylmethanol is sourced from PubChem (CID 137232589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).