1-[4-[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one

C36H45FN6O3 — CID 156829021

IUPAC1-[4-[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one
SMILESCOC(C)(C)C(=O)N1CCC(c2cccc3cc(-c4nn5cc(C(=O)N6CCC[C@@H](N)C6)cc(F)c5c4C)n(CC4CC4)c23)CC1
InChIInChI=1S/C36H45FN6O3/c1-22-31(39-43-20-26(17-29(37)32(22)43)34(44)41-14-6-8-27(38)21-41)30-18-25-7-5-9-28(33(25)42(30)19-23-10-11-23)24-12-15-40(16-13-24)35(45)36(2,3)46-4/h5,7,9,17-18,20,23-24,27H,6,8,10-16,19,21,38H2,1-4H3/t27-/m1/s1
InChIKeyLPVKAKCXVFKSDD-HHHXNRCGSA-N
MW628.79 g/mol
LogP5.51
Rot. Bonds7

About 1-[4-[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one

1-[4-[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one (PubChem CID 156829021) has the molecular formula C36H45FN6O3 and a molecular weight of 628.79 g/mol. Its IUPAC name is 1-[4-[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one
PubChem CID156829021
Molecular FormulaC36H45FN6O3
Molecular Weight628.79 g/mol
Exact Mass628.35
IUPAC Name1-[4-[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one
SMILESCOC(C)(C)C(=O)N1CCC(c2cccc3cc(-c4nn5cc(C(=O)N6CCC[C@@H](N)C6)cc(F)c5c4C)n(CC4CC4)c23)CC1
InChIInChI=1S/C36H45FN6O3/c1-22-31(39-43-20-26(17-29(37)32(22)43)34(44)41-14-6-8-27(38)21-41)30-18-25-7-5-9-28(33(25)42(30)19-23-10-11-23)24-12-15-40(16-13-24)35(45)36(2,3)46-4/h5,7,9,17-18,20,23-24,27H,6,8,10-16,19,21,38H2,1-4H3/t27-/m1/s1
InChIKeyLPVKAKCXVFKSDD-HHHXNRCGSA-N
XLogP5.51
TPSA98.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.79
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one?
The IUPAC name of 1-[4-[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one (CID 156829021) is 1-[4-[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one is COC(C)(C)C(=O)N1CCC(c2cccc3cc(-c4nn5cc(C(=O)N6CCC[C@@H](N)C6)cc(F)c5c4C)n(CC4CC4)c23)CC1.
What is the InChIKey of 1-[4-[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one?
The InChIKey is LPVKAKCXVFKSDD-HHHXNRCGSA-N. The full InChI is InChI=1S/C36H45FN6O3/c1-22-31(39-43-20-26(17-29(37)32(22)43)34(44)41-14-6-8-27(38)21-41)30-18-25-7-5-9-28(33(25)42(30)19-23-10-11-23)24-12-15-40(16-13-24)35(45)36(2,3)46-4/h5,7,9,17-18,20,23-24,27H,6,8,10-16,19,21,38H2,1-4H3/t27-/m1/s1.
What are the key properties of 1-[4-[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one?
1-[4-[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one has a molecular weight of 628.79 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one is sourced from PubChem (CID 156829021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).