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

C37H38F3N7O3 — CID 167135004

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]-2-(trifluoromethyl)benzamide
SMILESCOc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)c5ccccc5C(F)(F)F)nc4n3CC3CC3)c(C)n12
InChIInChI=1S/C37H38F3N7O3/c1-19(42-35(48)25-6-4-5-7-26(25)37(38,39)40)28-12-10-22-14-30(45(34(22)43-28)18-21-8-9-21)33-20(2)46-31(44-33)15-23(16-32(46)50-3)36(49)47-24-11-13-29(47)27(41)17-24/h4-7,10,12,14-16,19,21,24,27,29H,8-9,11,13,17-18,41H2,1-3H3,(H,42,48)/t19-,24+,27-,29-/m1/s1
InChIKeyKDXMEMYUQIMZDI-KANQOLQUSA-N
MW685.75 g/mol
LogP6.29
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]-2-(trifluoromethyl)benzamide

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 (PubChem CID 167135004) has the molecular formula C37H38F3N7O3 and a molecular weight of 685.75 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]-2-(trifluoromethyl)benzamide.

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]-2-(trifluoromethyl)benzamide
PubChem CID167135004
Molecular FormulaC37H38F3N7O3
Molecular Weight685.75 g/mol
Exact Mass685.30
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]-2-(trifluoromethyl)benzamide
SMILESCOc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)c5ccccc5C(F)(F)F)nc4n3CC3CC3)c(C)n12
InChIInChI=1S/C37H38F3N7O3/c1-19(42-35(48)25-6-4-5-7-26(25)37(38,39)40)28-12-10-22-14-30(45(34(22)43-28)18-21-8-9-21)33-20(2)46-31(44-33)15-23(16-32(46)50-3)36(49)47-24-11-13-29(47)27(41)17-24/h4-7,10,12,14-16,19,21,24,27,29H,8-9,11,13,17-18,41H2,1-3H3,(H,42,48)/t19-,24+,27-,29-/m1/s1
InChIKeyKDXMEMYUQIMZDI-KANQOLQUSA-N
XLogP6.29
TPSA119.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.75
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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]-2-(trifluoromethyl)benzamide with MolForge

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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]-2-(trifluoromethyl)benzamide?
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]-2-(trifluoromethyl)benzamide (CID 167135004) 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]-2-(trifluoromethyl)benzamide.
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]-2-(trifluoromethyl)benzamide?
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]-2-(trifluoromethyl)benzamide is COc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)c5ccccc5C(F)(F)F)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]-2-(trifluoromethyl)benzamide?
The InChIKey is KDXMEMYUQIMZDI-KANQOLQUSA-N. The full InChI is InChI=1S/C37H38F3N7O3/c1-19(42-35(48)25-6-4-5-7-26(25)37(38,39)40)28-12-10-22-14-30(45(34(22)43-28)18-21-8-9-21)33-20(2)46-31(44-33)15-23(16-32(46)50-3)36(49)47-24-11-13-29(47)27(41)17-24/h4-7,10,12,14-16,19,21,24,27,29H,8-9,11,13,17-18,41H2,1-3H3,(H,42,48)/t19-,24+,27-,29-/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]-2-(trifluoromethyl)benzamide?
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 has a molecular weight of 685.75 g/mol, XLogP of 6.29, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 167135004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).