cyclohexyl-[[5-[4-fluoro-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]methanol

C30H33FN8O — CID 137177826

IUPACcyclohexyl-[[5-[4-fluoro-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]methanol
SMILESOC(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(N6CCCCC6)nccc5[nH]4)c3c2F)c1)C1CCCCC1
InChIInChI=1S/C30H33FN8O/c31-25-21(19-15-20(17-32-16-19)34-30(40)18-7-3-1-4-8-18)9-10-22-24(25)27(38-37-22)28-35-23-11-12-33-29(26(23)36-28)39-13-5-2-6-14-39/h9-12,15-18,30,34,40H,1-8,13-14H2,(H,35,36)(H,37,38)
InChIKeyWZTAIZYZKMULCS-UHFFFAOYSA-N
MW540.65 g/mol
LogP6.00
Rot. Bonds6

About cyclohexyl-[[5-[4-fluoro-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]methanol

cyclohexyl-[[5-[4-fluoro-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]methanol (PubChem CID 137177826) has the molecular formula C30H33FN8O and a molecular weight of 540.65 g/mol. Its IUPAC name is cyclohexyl-[[5-[4-fluoro-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]methanol.

Molecular Properties

Compound Namecyclohexyl-[[5-[4-fluoro-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]methanol
PubChem CID137177826
Molecular FormulaC30H33FN8O
Molecular Weight540.65 g/mol
Exact Mass540.28
IUPAC Namecyclohexyl-[[5-[4-fluoro-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]methanol
SMILESOC(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(N6CCCCC6)nccc5[nH]4)c3c2F)c1)C1CCCCC1
InChIInChI=1S/C30H33FN8O/c31-25-21(19-15-20(17-32-16-19)34-30(40)18-7-3-1-4-8-18)9-10-22-24(25)27(38-37-22)28-35-23-11-12-33-29(26(23)36-28)39-13-5-2-6-14-39/h9-12,15-18,30,34,40H,1-8,13-14H2,(H,35,36)(H,37,38)
InChIKeyWZTAIZYZKMULCS-UHFFFAOYSA-N
XLogP6.00
TPSA118.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.65
LogP ≤ 56.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 cyclohexyl-[[5-[4-fluoro-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]methanol?
The IUPAC name of cyclohexyl-[[5-[4-fluoro-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]methanol (CID 137177826) is cyclohexyl-[[5-[4-fluoro-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]methanol.
What is the SMILES notation for cyclohexyl-[[5-[4-fluoro-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]methanol?
The canonical SMILES for cyclohexyl-[[5-[4-fluoro-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]methanol is OC(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(N6CCCCC6)nccc5[nH]4)c3c2F)c1)C1CCCCC1.
What is the InChIKey of cyclohexyl-[[5-[4-fluoro-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]methanol?
The InChIKey is WZTAIZYZKMULCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN8O/c31-25-21(19-15-20(17-32-16-19)34-30(40)18-7-3-1-4-8-18)9-10-22-24(25)27(38-37-22)28-35-23-11-12-33-29(26(23)36-28)39-13-5-2-6-14-39/h9-12,15-18,30,34,40H,1-8,13-14H2,(H,35,36)(H,37,38).
What are the key properties of cyclohexyl-[[5-[4-fluoro-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]methanol?
cyclohexyl-[[5-[4-fluoro-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]methanol has a molecular weight of 540.65 g/mol, XLogP of 6.00, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[[5-[4-fluoro-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]methanol is sourced from PubChem (CID 137177826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).