[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(1H-indazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone

C32H31FN8O — CID 156829809

IUPAC[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(1H-indazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone
SMILESCc1c(-c2cc3ccc(-c4cccc5[nH]ncc45)nc3n2CC2CC2)nn2cc(C(=O)N3C[C@H](N)C[C@@H](F)C3)ccc12
InChIInChI=1S/C32H31FN8O/c1-18-28-10-8-21(32(42)39-16-22(33)12-23(34)17-39)15-41(28)38-30(18)29-11-20-7-9-26(36-31(20)40(29)14-19-5-6-19)24-3-2-4-27-25(24)13-35-37-27/h2-4,7-11,13,15,19,22-23H,5-6,12,14,16-17,34H2,1H3,(H,35,37)/t22-,23-/m1/s1
InChIKeyZPKBUSMWNOANCW-DHIUTWEWSA-N
MW562.65 g/mol
LogP5.12
Rot. Bonds5

About [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(1H-indazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone

[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(1H-indazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone (PubChem CID 156829809) has the molecular formula C32H31FN8O and a molecular weight of 562.65 g/mol. Its IUPAC name is [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(1H-indazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone.

Molecular Properties

Compound Name[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(1H-indazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone
PubChem CID156829809
Molecular FormulaC32H31FN8O
Molecular Weight562.65 g/mol
Exact Mass562.26
IUPAC Name[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(1H-indazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone
SMILESCc1c(-c2cc3ccc(-c4cccc5[nH]ncc45)nc3n2CC2CC2)nn2cc(C(=O)N3C[C@H](N)C[C@@H](F)C3)ccc12
InChIInChI=1S/C32H31FN8O/c1-18-28-10-8-21(32(42)39-16-22(33)12-23(34)17-39)15-41(28)38-30(18)29-11-20-7-9-26(36-31(20)40(29)14-19-5-6-19)24-3-2-4-27-25(24)13-35-37-27/h2-4,7-11,13,15,19,22-23H,5-6,12,14,16-17,34H2,1H3,(H,35,37)/t22-,23-/m1/s1
InChIKeyZPKBUSMWNOANCW-DHIUTWEWSA-N
XLogP5.12
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.65
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(1H-indazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(1H-indazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone?
The IUPAC name of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(1H-indazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone (CID 156829809) is [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(1H-indazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone.
What is the SMILES notation for [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(1H-indazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone?
The canonical SMILES for [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(1H-indazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone is Cc1c(-c2cc3ccc(-c4cccc5[nH]ncc45)nc3n2CC2CC2)nn2cc(C(=O)N3C[C@H](N)C[C@@H](F)C3)ccc12.
What is the InChIKey of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(1H-indazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone?
The InChIKey is ZPKBUSMWNOANCW-DHIUTWEWSA-N. The full InChI is InChI=1S/C32H31FN8O/c1-18-28-10-8-21(32(42)39-16-22(33)12-23(34)17-39)15-41(28)38-30(18)29-11-20-7-9-26(36-31(20)40(29)14-19-5-6-19)24-3-2-4-27-25(24)13-35-37-27/h2-4,7-11,13,15,19,22-23H,5-6,12,14,16-17,34H2,1H3,(H,35,37)/t22-,23-/m1/s1.
What are the key properties of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(1H-indazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone?
[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(1H-indazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone has a molecular weight of 562.65 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(1H-indazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone is sourced from PubChem (CID 156829809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).