[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]indol-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone

C32H40F2N6O3 — CID 156828739

IUPAC[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]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(-c3cc4ccc(NC[C@@H](F)C(C)(C)O)cc4n3CC3CC3)c(C)c12
InChIInChI=1S/C32H40F2N6O3/c1-18-29(37-40-15-21(10-27(43-4)30(18)40)31(41)38-16-22(33)11-23(35)17-38)26-9-20-7-8-24(36-13-28(34)32(2,3)42)12-25(20)39(26)14-19-5-6-19/h7-10,12,15,19,22-23,28,36,42H,5-6,11,13-14,16-17,35H2,1-4H3/t22-,23-,28-/m1/s1
InChIKeyAQVIUKGCJSPUHC-MVOZIGHISA-N
MW594.71 g/mol
LogP4.72
Rot. Bonds9

About [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]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)-6-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]indol-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone (PubChem CID 156828739) has the molecular formula C32H40F2N6O3 and a molecular weight of 594.71 g/mol. Its IUPAC name is [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]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)-6-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]indol-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone
PubChem CID156828739
Molecular FormulaC32H40F2N6O3
Molecular Weight594.71 g/mol
Exact Mass594.31
IUPAC Name[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]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(-c3cc4ccc(NC[C@@H](F)C(C)(C)O)cc4n3CC3CC3)c(C)c12
InChIInChI=1S/C32H40F2N6O3/c1-18-29(37-40-15-21(10-27(43-4)30(18)40)31(41)38-16-22(33)11-23(35)17-38)26-9-20-7-8-24(36-13-28(34)32(2,3)42)12-25(20)39(26)14-19-5-6-19/h7-10,12,15,19,22-23,28,36,42H,5-6,11,13-14,16-17,35H2,1-4H3/t22-,23-,28-/m1/s1
InChIKeyAQVIUKGCJSPUHC-MVOZIGHISA-N
XLogP4.72
TPSA110.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.71
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]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)-6-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]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)-6-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]indol-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone (CID 156828739) is [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]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)-6-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]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)-6-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]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(-c3cc4ccc(NC[C@@H](F)C(C)(C)O)cc4n3CC3CC3)c(C)c12.
What is the InChIKey of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]indol-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone?
The InChIKey is AQVIUKGCJSPUHC-MVOZIGHISA-N. The full InChI is InChI=1S/C32H40F2N6O3/c1-18-29(37-40-15-21(10-27(43-4)30(18)40)31(41)38-16-22(33)11-23(35)17-38)26-9-20-7-8-24(36-13-28(34)32(2,3)42)12-25(20)39(26)14-19-5-6-19/h7-10,12,15,19,22-23,28,36,42H,5-6,11,13-14,16-17,35H2,1-4H3/t22-,23-,28-/m1/s1.
What are the key properties of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]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)-6-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]indol-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone has a molecular weight of 594.71 g/mol, XLogP of 4.72, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]indol-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone is sourced from PubChem (CID 156828739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).