(5S)-5-[[2-[6-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]oxymethyl]pyrrolidin-2-one

C31H34FN7O3 — CID 156829842

IUPAC(5S)-5-[[2-[6-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]oxymethyl]pyrrolidin-2-one
SMILESCc1c(-c2cc3ccc(OC[C@@H]4CCC(=O)N4)nc3n2CC2CC2)nn2cc(C(=O)N3CC4CCC3[C@@H]4N)cc(F)c12
InChIInChI=1S/C31H34FN7O3/c1-16-28(36-39-14-20(10-22(32)29(16)39)31(41)38-13-19-4-7-23(38)27(19)33)24-11-18-5-9-26(42-15-21-6-8-25(40)34-21)35-30(18)37(24)12-17-2-3-17/h5,9-11,14,17,19,21,23,27H,2-4,6-8,12-13,15,33H2,1H3,(H,34,40)/t19?,21-,23?,27+/m0/s1
InChIKeyBHKFMOQYGYWGJS-JOKZUWQNSA-N
MW571.66 g/mol
LogP3.43
Rot. Bonds7

About (5S)-5-[[2-[6-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]oxymethyl]pyrrolidin-2-one

(5S)-5-[[2-[6-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]oxymethyl]pyrrolidin-2-one (PubChem CID 156829842) has the molecular formula C31H34FN7O3 and a molecular weight of 571.66 g/mol. Its IUPAC name is (5S)-5-[[2-[6-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]oxymethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[2-[6-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]oxymethyl]pyrrolidin-2-one
PubChem CID156829842
Molecular FormulaC31H34FN7O3
Molecular Weight571.66 g/mol
Exact Mass571.27
IUPAC Name(5S)-5-[[2-[6-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]oxymethyl]pyrrolidin-2-one
SMILESCc1c(-c2cc3ccc(OC[C@@H]4CCC(=O)N4)nc3n2CC2CC2)nn2cc(C(=O)N3CC4CCC3[C@@H]4N)cc(F)c12
InChIInChI=1S/C31H34FN7O3/c1-16-28(36-39-14-20(10-22(32)29(16)39)31(41)38-13-19-4-7-23(38)27(19)33)24-11-18-5-9-26(42-15-21-6-8-25(40)34-21)35-30(18)37(24)12-17-2-3-17/h5,9-11,14,17,19,21,23,27H,2-4,6-8,12-13,15,33H2,1H3,(H,34,40)/t19?,21-,23?,27+/m0/s1
InChIKeyBHKFMOQYGYWGJS-JOKZUWQNSA-N
XLogP3.43
TPSA119.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.66
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (5S)-5-[[2-[6-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]oxymethyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[2-[6-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]oxymethyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[[2-[6-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]oxymethyl]pyrrolidin-2-one (CID 156829842) is (5S)-5-[[2-[6-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]oxymethyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[[2-[6-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]oxymethyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[[2-[6-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]oxymethyl]pyrrolidin-2-one is Cc1c(-c2cc3ccc(OC[C@@H]4CCC(=O)N4)nc3n2CC2CC2)nn2cc(C(=O)N3CC4CCC3[C@@H]4N)cc(F)c12.
What is the InChIKey of (5S)-5-[[2-[6-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]oxymethyl]pyrrolidin-2-one?
The InChIKey is BHKFMOQYGYWGJS-JOKZUWQNSA-N. The full InChI is InChI=1S/C31H34FN7O3/c1-16-28(36-39-14-20(10-22(32)29(16)39)31(41)38-13-19-4-7-23(38)27(19)33)24-11-18-5-9-26(42-15-21-6-8-25(40)34-21)35-30(18)37(24)12-17-2-3-17/h5,9-11,14,17,19,21,23,27H,2-4,6-8,12-13,15,33H2,1H3,(H,34,40)/t19?,21-,23?,27+/m0/s1.
What are the key properties of (5S)-5-[[2-[6-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]oxymethyl]pyrrolidin-2-one?
(5S)-5-[[2-[6-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]oxymethyl]pyrrolidin-2-one has a molecular weight of 571.66 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[2-[6-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]oxymethyl]pyrrolidin-2-one is sourced from PubChem (CID 156829842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).