methyl N-[1-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-yl]-N-methylcarbamate

C33H41FN8O3 — CID 156829830

IUPACmethyl N-[1-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)C1CCN(c2ccc3cc(-c4nn5cc(C(=O)N6C[C@H](N)C[C@@H](F)C6)ccc5c4C)n(CC4CC4)c3n2)CC1
InChIInChI=1S/C33H41FN8O3/c1-20-27-8-6-23(32(43)40-18-24(34)15-25(35)19-40)17-42(27)37-30(20)28-14-22-7-9-29(36-31(22)41(28)16-21-4-5-21)39-12-10-26(11-13-39)38(2)33(44)45-3/h6-9,14,17,21,24-26H,4-5,10-13,15-16,18-19,35H2,1-3H3/t24-,25-/m1/s1
InChIKeyVJJYSBQMFWNUOJ-JWQCQUIFSA-N
MW616.74 g/mol
LogP4.25
Rot. Bonds6

About methyl N-[1-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-yl]-N-methylcarbamate

methyl N-[1-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-yl]-N-methylcarbamate (PubChem CID 156829830) has the molecular formula C33H41FN8O3 and a molecular weight of 616.74 g/mol. Its IUPAC name is methyl N-[1-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[1-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-yl]-N-methylcarbamate
PubChem CID156829830
Molecular FormulaC33H41FN8O3
Molecular Weight616.74 g/mol
Exact Mass616.33
IUPAC Namemethyl N-[1-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)C1CCN(c2ccc3cc(-c4nn5cc(C(=O)N6C[C@H](N)C[C@@H](F)C6)ccc5c4C)n(CC4CC4)c3n2)CC1
InChIInChI=1S/C33H41FN8O3/c1-20-27-8-6-23(32(43)40-18-24(34)15-25(35)19-40)17-42(27)37-30(20)28-14-22-7-9-29(36-31(22)41(28)16-21-4-5-21)39-12-10-26(11-13-39)38(2)33(44)45-3/h6-9,14,17,21,24-26H,4-5,10-13,15-16,18-19,35H2,1-3H3/t24-,25-/m1/s1
InChIKeyVJJYSBQMFWNUOJ-JWQCQUIFSA-N
XLogP4.25
TPSA114.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.74
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl N-[1-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-yl]-N-methylcarbamate with MolForge

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Related Compounds

methyl N-[1-[2-[6-[(3R)-3-aminopiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]piperidin-4-yl]-N-methylcarbamate
CID 156829499
N-[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]-N-methylmethanesulfonamide
CID 156829568
6-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]isoindol-1-one
CID 166709781
methyl N-[1-[1-(cyclopropylmethyl)-2-[4-fluoro-6-(3-iminopiperidine-1-carbonyl)-3-methylpyrazolo[1,5-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-yl]-N-methylcarbamate
CID 156829956
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
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
[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[(3R)-3-hydroxypiperidin-1-yl]pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone
CID 156829592
[(3R,5R)-1-[2-[6-acetyl-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-2-tert-butyl-5-fluoropiperidin-3-yl] carbamate
CID 175796059
tert-butyl-[(3R,5R)-1-[2-[6-chloro-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamic acid
CID 166709619
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
(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
[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone
CID 156829679

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-yl]-N-methylcarbamate?
The IUPAC name of methyl N-[1-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-yl]-N-methylcarbamate (CID 156829830) is methyl N-[1-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-yl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[1-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-yl]-N-methylcarbamate?
The canonical SMILES for methyl N-[1-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-yl]-N-methylcarbamate is COC(=O)N(C)C1CCN(c2ccc3cc(-c4nn5cc(C(=O)N6C[C@H](N)C[C@@H](F)C6)ccc5c4C)n(CC4CC4)c3n2)CC1.
What is the InChIKey of methyl N-[1-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-yl]-N-methylcarbamate?
The InChIKey is VJJYSBQMFWNUOJ-JWQCQUIFSA-N. The full InChI is InChI=1S/C33H41FN8O3/c1-20-27-8-6-23(32(43)40-18-24(34)15-25(35)19-40)17-42(27)37-30(20)28-14-22-7-9-29(36-31(22)41(28)16-21-4-5-21)39-12-10-26(11-13-39)38(2)33(44)45-3/h6-9,14,17,21,24-26H,4-5,10-13,15-16,18-19,35H2,1-3H3/t24-,25-/m1/s1.
What are the key properties of methyl N-[1-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-yl]-N-methylcarbamate?
methyl N-[1-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-yl]-N-methylcarbamate has a molecular weight of 616.74 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 156829830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).