4-[[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-c]pyridin-7-yl]oxymethyl]pyrrolidin-2-one

C31H36FN7O4 — CID 156829549

IUPAC4-[[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-c]pyridin-7-yl]oxymethyl]pyrrolidin-2-one
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cn2nc(-c3cc4ccnc(OCC5CNC(=O)C5)c4n3CC3CC3)c(C)c12
InChIInChI=1S/C31H36FN7O4/c1-17-27(36-39-13-21(9-25(42-2)28(17)39)31(41)37-14-22(32)10-23(33)15-37)24-8-20-5-6-34-30(29(20)38(24)12-18-3-4-18)43-16-19-7-26(40)35-11-19/h5-6,8-9,13,18-19,22-23H,3-4,7,10-12,14-16,33H2,1-2H3,(H,35,40)/t19?,22-,23-/m1/s1
InChIKeyLXCFVANXUHNYJR-QENMJEOYSA-N
MW589.67 g/mol
LogP3.10
Rot. Bonds8

About 4-[[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-c]pyridin-7-yl]oxymethyl]pyrrolidin-2-one

4-[[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-c]pyridin-7-yl]oxymethyl]pyrrolidin-2-one (PubChem CID 156829549) has the molecular formula C31H36FN7O4 and a molecular weight of 589.67 g/mol. Its IUPAC name is 4-[[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-c]pyridin-7-yl]oxymethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-c]pyridin-7-yl]oxymethyl]pyrrolidin-2-one
PubChem CID156829549
Molecular FormulaC31H36FN7O4
Molecular Weight589.67 g/mol
Exact Mass589.28
IUPAC Name4-[[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-c]pyridin-7-yl]oxymethyl]pyrrolidin-2-one
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cn2nc(-c3cc4ccnc(OCC5CNC(=O)C5)c4n3CC3CC3)c(C)c12
InChIInChI=1S/C31H36FN7O4/c1-17-27(36-39-13-21(9-25(42-2)28(17)39)31(41)37-14-22(32)10-23(33)15-37)24-8-20-5-6-34-30(29(20)38(24)12-18-3-4-18)43-16-19-7-26(40)35-11-19/h5-6,8-9,13,18-19,22-23H,3-4,7,10-12,14-16,33H2,1-2H3,(H,35,40)/t19?,22-,23-/m1/s1
InChIKeyLXCFVANXUHNYJR-QENMJEOYSA-N
XLogP3.10
TPSA129.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.67
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-c]pyridin-7-yl]oxymethyl]pyrrolidin-2-one with MolForge

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Related Compounds

[4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidin-1-yl]-(3-hydroxycyclobutyl)methanone
CID 156829307
1-[4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidin-1-yl]-2-methoxypropan-1-one
CID 166709460
tert-butyl N-[(3R,5R)-1-[2-[6-acetyl-1-(cyclopropylmethyl)indol-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate
CID 156829433
1-[3-[2-[6-(3-aminopiperidine-1-carbonyl)-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]ethanone
CID 166709749
[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[1-(cyclopropylmethyl)-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-5-yl]methanone
CID 166017508
4-[4-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]phenyl]azetidin-2-one
CID 166494231
1-[4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)-5-fluoroindol-7-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one
CID 156828898
(5R)-5-[[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]oxymethyl]pyrrolidin-2-one
CID 156829825
[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[(2-methyl-4-pyridinyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 166494093
[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[6-(cyclopropylmethyl)-2-methylthieno[2,3-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;hydrochloride
CID 156697330
5-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]isoindol-1-one
CID 166709767
6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-2,3-dihydroisoindol-1-one
CID 166494533

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-c]pyridin-7-yl]oxymethyl]pyrrolidin-2-one?
The IUPAC name of 4-[[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-c]pyridin-7-yl]oxymethyl]pyrrolidin-2-one (CID 156829549) is 4-[[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-c]pyridin-7-yl]oxymethyl]pyrrolidin-2-one.
What is the SMILES notation for 4-[[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-c]pyridin-7-yl]oxymethyl]pyrrolidin-2-one?
The canonical SMILES for 4-[[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-c]pyridin-7-yl]oxymethyl]pyrrolidin-2-one is COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cn2nc(-c3cc4ccnc(OCC5CNC(=O)C5)c4n3CC3CC3)c(C)c12.
What is the InChIKey of 4-[[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-c]pyridin-7-yl]oxymethyl]pyrrolidin-2-one?
The InChIKey is LXCFVANXUHNYJR-QENMJEOYSA-N. The full InChI is InChI=1S/C31H36FN7O4/c1-17-27(36-39-13-21(9-25(42-2)28(17)39)31(41)37-14-22(32)10-23(33)15-37)24-8-20-5-6-34-30(29(20)38(24)12-18-3-4-18)43-16-19-7-26(40)35-11-19/h5-6,8-9,13,18-19,22-23H,3-4,7,10-12,14-16,33H2,1-2H3,(H,35,40)/t19?,22-,23-/m1/s1.
What are the key properties of 4-[[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-c]pyridin-7-yl]oxymethyl]pyrrolidin-2-one?
4-[[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-c]pyridin-7-yl]oxymethyl]pyrrolidin-2-one has a molecular weight of 589.67 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-c]pyridin-7-yl]oxymethyl]pyrrolidin-2-one is sourced from PubChem (CID 156829549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).