[1-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone

C36H44FN7O2 — CID 156829123

IUPAC[1-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESCc1c(-c2cc3ccc(N4CCC(C(=O)N5CCCC5)CC4)cc3n2CC2CC2)nn2cc(C(=O)N3C[C@H](N)C[C@@H](F)C3)ccc12
InChIInChI=1S/C36H44FN7O2/c1-23-31-9-7-27(36(46)42-21-28(37)17-29(38)22-42)20-44(31)39-34(23)33-16-26-6-8-30(18-32(26)43(33)19-24-4-5-24)40-14-10-25(11-15-40)35(45)41-12-2-3-13-41/h6-9,16,18,20,24-25,28-29H,2-5,10-15,17,19,21-22,38H2,1H3/t28-,29-/m1/s1
InChIKeyHMDXLSRPXZDELQ-FQLXRVMXSA-N
MW625.79 g/mol
LogP5.02
Rot. Bonds6

About [1-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone

[1-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 156829123) has the molecular formula C36H44FN7O2 and a molecular weight of 625.79 g/mol. Its IUPAC name is [1-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID156829123
Molecular FormulaC36H44FN7O2
Molecular Weight625.79 g/mol
Exact Mass625.35
IUPAC Name[1-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESCc1c(-c2cc3ccc(N4CCC(C(=O)N5CCCC5)CC4)cc3n2CC2CC2)nn2cc(C(=O)N3C[C@H](N)C[C@@H](F)C3)ccc12
InChIInChI=1S/C36H44FN7O2/c1-23-31-9-7-27(36(46)42-21-28(37)17-29(38)22-42)20-44(31)39-34(23)33-16-26-6-8-30(18-32(26)43(33)19-24-4-5-24)40-14-10-25(11-15-40)35(45)41-12-2-3-13-41/h6-9,16,18,20,24-25,28-29H,2-5,10-15,17,19,21-22,38H2,1H3/t28-,29-/m1/s1
InChIKeyHMDXLSRPXZDELQ-FQLXRVMXSA-N
XLogP5.02
TPSA92.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.79
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone (CID 156829123) is [1-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone is Cc1c(-c2cc3ccc(N4CCC(C(=O)N5CCCC5)CC4)cc3n2CC2CC2)nn2cc(C(=O)N3C[C@H](N)C[C@@H](F)C3)ccc12.
What is the InChIKey of [1-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is HMDXLSRPXZDELQ-FQLXRVMXSA-N. The full InChI is InChI=1S/C36H44FN7O2/c1-23-31-9-7-27(36(46)42-21-28(37)17-29(38)22-42)20-44(31)39-34(23)33-16-26-6-8-30(18-32(26)43(33)19-24-4-5-24)40-14-10-25(11-15-40)35(45)41-12-2-3-13-41/h6-9,16,18,20,24-25,28-29H,2-5,10-15,17,19,21-22,38H2,1H3/t28-,29-/m1/s1.
What are the key properties of [1-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
[1-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 625.79 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 156829123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).