N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]pyrimidine-2-carboxamide

C34H37N9O3 — CID 164555681

IUPACN-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]pyrimidine-2-carboxamide
SMILESCOc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)c5ncccn5)nc4n3CC3CC3)c(C)n12
InChIInChI=1S/C34H37N9O3/c1-18(38-33(44)31-36-11-4-12-37-31)25-9-7-21-13-27(41(32(21)39-25)17-20-5-6-20)30-19(2)42-28(40-30)14-22(15-29(42)46-3)34(45)43-23-8-10-26(43)24(35)16-23/h4,7,9,11-15,18,20,23-24,26H,5-6,8,10,16-17,35H2,1-3H3,(H,38,44)/t18-,23+,24-,26-/m1/s1
InChIKeyVXAXLDSIXAQSSM-NNPHLICASA-N
MW619.73 g/mol
LogP4.06
Rot. Bonds8

About N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]pyrimidine-2-carboxamide

N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]pyrimidine-2-carboxamide (PubChem CID 164555681) has the molecular formula C34H37N9O3 and a molecular weight of 619.73 g/mol. Its IUPAC name is N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]pyrimidine-2-carboxamide
PubChem CID164555681
Molecular FormulaC34H37N9O3
Molecular Weight619.73 g/mol
Exact Mass619.30
IUPAC NameN-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]pyrimidine-2-carboxamide
SMILESCOc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)c5ncccn5)nc4n3CC3CC3)c(C)n12
InChIInChI=1S/C34H37N9O3/c1-18(38-33(44)31-36-11-4-12-37-31)25-9-7-21-13-27(41(32(21)39-25)17-20-5-6-20)30-19(2)42-28(40-30)14-22(15-29(42)46-3)34(45)43-23-8-10-26(43)24(35)16-23/h4,7,9,11-15,18,20,23-24,26H,5-6,8,10,16-17,35H2,1-3H3,(H,38,44)/t18-,23+,24-,26-/m1/s1
InChIKeyVXAXLDSIXAQSSM-NNPHLICASA-N
XLogP4.06
TPSA145.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.73
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]pyrimidine-2-carboxamide with MolForge

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Related Compounds

N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-1-methylpyrazole-4-carboxamide
CID 167135292
N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-4,4-difluorocyclohexane-1-carboxamide
CID 167135010
N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2-(trifluoromethyl)benzamide
CID 167135004
ethyl 4-[[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]amino]-4-oxobutanoate
CID 164555710
N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-cyanobenzamide
CID 177065574
N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2,2-difluoro-3,3-dimethylcyclopropane-1-carboxamide
CID 164556170
N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2-cyclopropyl-1,3-oxazole-5-carboxamide
CID 164555622
N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3,3,3-trifluoro-2,2-dimethylpropanamide
CID 164555496
(3S)-N-[(1R)-1-[2-[7-[(2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-fluoropyrrolidine-1-carboxamide
CID 164555916
1-[[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 164555824
N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carboxamide
CID 164556305
(1R,5R)-N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2-oxa-6-azabicyclo[3.2.0]heptane-6-carboxamide
CID 167135052

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]pyrimidine-2-carboxamide?
The IUPAC name of N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]pyrimidine-2-carboxamide (CID 164555681) is N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]pyrimidine-2-carboxamide?
The canonical SMILES for N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]pyrimidine-2-carboxamide is COc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)c5ncccn5)nc4n3CC3CC3)c(C)n12.
What is the InChIKey of N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]pyrimidine-2-carboxamide?
The InChIKey is VXAXLDSIXAQSSM-NNPHLICASA-N. The full InChI is InChI=1S/C34H37N9O3/c1-18(38-33(44)31-36-11-4-12-37-31)25-9-7-21-13-27(41(32(21)39-25)17-20-5-6-20)30-19(2)42-28(40-30)14-22(15-29(42)46-3)34(45)43-23-8-10-26(43)24(35)16-23/h4,7,9,11-15,18,20,23-24,26H,5-6,8,10,16-17,35H2,1-3H3,(H,38,44)/t18-,23+,24-,26-/m1/s1.
What are the key properties of N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]pyrimidine-2-carboxamide?
N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]pyrimidine-2-carboxamide has a molecular weight of 619.73 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]pyrimidine-2-carboxamide is sourced from PubChem (CID 164555681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).