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

C30H36FN5O3 — CID 156829111

IUPAC[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)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(C(C)(C)O)cc4n3CC3CC3)c(C)c12
InChIInChI=1S/C30H36FN5O3/c1-17-27(25-9-19-7-8-21(30(2,3)38)11-24(19)35(25)13-18-5-6-18)33-36-14-20(10-26(39-4)28(17)36)29(37)34-15-22(31)12-23(32)16-34/h7-11,14,18,22-23,38H,5-6,12-13,15-16,32H2,1-4H3/t22-,23-/m1/s1
InChIKeyOSIDIFXRSRXJHO-DHIUTWEWSA-N
MW533.65 g/mol
LogP4.42
Rot. Bonds6

About [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)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-(2-hydroxypropan-2-yl)indol-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone (PubChem CID 156829111) has the molecular formula C30H36FN5O3 and a molecular weight of 533.65 g/mol. Its IUPAC name is [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)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-(2-hydroxypropan-2-yl)indol-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone
PubChem CID156829111
Molecular FormulaC30H36FN5O3
Molecular Weight533.65 g/mol
Exact Mass533.28
IUPAC Name[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)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(C(C)(C)O)cc4n3CC3CC3)c(C)c12
InChIInChI=1S/C30H36FN5O3/c1-17-27(25-9-19-7-8-21(30(2,3)38)11-24(19)35(25)13-18-5-6-18)33-36-14-20(10-26(39-4)28(17)36)29(37)34-15-22(31)12-23(32)16-34/h7-11,14,18,22-23,38H,5-6,12-13,15-16,32H2,1-4H3/t22-,23-/m1/s1
InChIKeyOSIDIFXRSRXJHO-DHIUTWEWSA-N
XLogP4.42
TPSA98.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.65
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-(2-hydroxypropan-2-yl)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-(2-hydroxypropan-2-yl)indol-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone (CID 156829111) is [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)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-(2-hydroxypropan-2-yl)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-(2-hydroxypropan-2-yl)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(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-(2-hydroxypropan-2-yl)indol-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone?
The InChIKey is OSIDIFXRSRXJHO-DHIUTWEWSA-N. The full InChI is InChI=1S/C30H36FN5O3/c1-17-27(25-9-19-7-8-21(30(2,3)38)11-24(19)35(25)13-18-5-6-18)33-36-14-20(10-26(39-4)28(17)36)29(37)34-15-22(31)12-23(32)16-34/h7-11,14,18,22-23,38H,5-6,12-13,15-16,32H2,1-4H3/t22-,23-/m1/s1.
What are the key properties of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)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-(2-hydroxypropan-2-yl)indol-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone has a molecular weight of 533.65 g/mol, XLogP of 4.42, 6 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-(2-hydroxypropan-2-yl)indol-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone is sourced from PubChem (CID 156829111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).