[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-7-[2-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone

C31H35FN8O3 — CID 156829643

IUPAC[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-7-[2-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cn2nc(-c3cc4cccc(OCCn5cncn5)c4n3CC3CC3)c(C)c12
InChIInChI=1S/C31H35FN8O3/c1-19-28(36-40-14-22(11-27(42-2)29(19)40)31(41)37-15-23(32)12-24(33)16-37)25-10-21-4-3-5-26(30(21)39(25)13-20-6-7-20)43-9-8-38-18-34-17-35-38/h3-5,10-11,14,17-18,20,23-24H,6-9,12-13,15-16,33H2,1-2H3/t23-,24-/m1/s1
InChIKeyCQVIRQXKSDGPOF-DNQXCXABSA-N
MW586.67 g/mol
LogP3.86
Rot. Bonds9

About [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-7-[2-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone

[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-7-[2-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone (PubChem CID 156829643) has the molecular formula C31H35FN8O3 and a molecular weight of 586.67 g/mol. Its IUPAC name is [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-7-[2-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone.

Molecular Properties

Compound Name[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-7-[2-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone
PubChem CID156829643
Molecular FormulaC31H35FN8O3
Molecular Weight586.67 g/mol
Exact Mass586.28
IUPAC Name[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-7-[2-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cn2nc(-c3cc4cccc(OCCn5cncn5)c4n3CC3CC3)c(C)c12
InChIInChI=1S/C31H35FN8O3/c1-19-28(36-40-14-22(11-27(42-2)29(19)40)31(41)37-15-23(32)12-24(33)16-37)25-10-21-4-3-5-26(30(21)39(25)13-20-6-7-20)43-9-8-38-18-34-17-35-38/h3-5,10-11,14,17-18,20,23-24H,6-9,12-13,15-16,33H2,1-2H3/t23-,24-/m1/s1
InChIKeyCQVIRQXKSDGPOF-DNQXCXABSA-N
XLogP3.86
TPSA117.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.67
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-7-[2-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]-4-methoxy-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)-7-[2-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone?
The IUPAC name of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-7-[2-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone (CID 156829643) is [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-7-[2-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]-4-methoxy-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)-7-[2-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone?
The canonical SMILES for [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-7-[2-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone is COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cn2nc(-c3cc4cccc(OCCn5cncn5)c4n3CC3CC3)c(C)c12.
What is the InChIKey of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-7-[2-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone?
The InChIKey is CQVIRQXKSDGPOF-DNQXCXABSA-N. The full InChI is InChI=1S/C31H35FN8O3/c1-19-28(36-40-14-22(11-27(42-2)29(19)40)31(41)37-15-23(32)12-24(33)16-37)25-10-21-4-3-5-26(30(21)39(25)13-20-6-7-20)43-9-8-38-18-34-17-35-38/h3-5,10-11,14,17-18,20,23-24H,6-9,12-13,15-16,33H2,1-2H3/t23-,24-/m1/s1.
What are the key properties of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-7-[2-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone?
[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-7-[2-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone has a molecular weight of 586.67 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-7-[2-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone is sourced from PubChem (CID 156829643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).