N-[(1R)-1-[2-[7-[(1R,3S,5S)-3-amino-6-azabicyclo[3.2.1]octane-6-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-1-(trifluoromethoxymethyl)cyclopropane-1-carboxamide

C36H42F3N7O4 — CID 164555968

IUPACN-[(1R)-1-[2-[7-[(1R,3S,5S)-3-amino-6-azabicyclo[3.2.1]octane-6-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-1-(trifluoromethoxymethyl)cyclopropane-1-carboxamide
SMILESCOc1cc(C(=O)N2C[C@@H]3C[C@H](N)C[C@@H]2C3)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)C5(COC(F)(F)F)CC5)nc4n3CC3CC3)c(C)n12
InChIInChI=1S/C36H42F3N7O4/c1-19(41-34(48)35(8-9-35)18-50-36(37,38)39)27-7-6-23-12-28(45(32(23)42-27)16-21-4-5-21)31-20(2)46-29(43-31)13-24(14-30(46)49-3)33(47)44-17-22-10-25(40)15-26(44)11-22/h6-7,12-14,19,21-22,25-26H,4-5,8-11,15-18,40H2,1-3H3,(H,41,48)/t19-,22-,25+,26+/m1/s1
InChIKeyQAJTWFGAVTYJSB-RHYIPFRBSA-N
MW693.77 g/mol
LogP5.52
Rot. Bonds10

About N-[(1R)-1-[2-[7-[(1R,3S,5S)-3-amino-6-azabicyclo[3.2.1]octane-6-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-1-(trifluoromethoxymethyl)cyclopropane-1-carboxamide

N-[(1R)-1-[2-[7-[(1R,3S,5S)-3-amino-6-azabicyclo[3.2.1]octane-6-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-1-(trifluoromethoxymethyl)cyclopropane-1-carboxamide (PubChem CID 164555968) has the molecular formula C36H42F3N7O4 and a molecular weight of 693.77 g/mol. Its IUPAC name is N-[(1R)-1-[2-[7-[(1R,3S,5S)-3-amino-6-azabicyclo[3.2.1]octane-6-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-1-(trifluoromethoxymethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[2-[7-[(1R,3S,5S)-3-amino-6-azabicyclo[3.2.1]octane-6-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-1-(trifluoromethoxymethyl)cyclopropane-1-carboxamide
PubChem CID164555968
Molecular FormulaC36H42F3N7O4
Molecular Weight693.77 g/mol
Exact Mass693.33
IUPAC NameN-[(1R)-1-[2-[7-[(1R,3S,5S)-3-amino-6-azabicyclo[3.2.1]octane-6-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-1-(trifluoromethoxymethyl)cyclopropane-1-carboxamide
SMILESCOc1cc(C(=O)N2C[C@@H]3C[C@H](N)C[C@@H]2C3)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)C5(COC(F)(F)F)CC5)nc4n3CC3CC3)c(C)n12
InChIInChI=1S/C36H42F3N7O4/c1-19(41-34(48)35(8-9-35)18-50-36(37,38)39)27-7-6-23-12-28(45(32(23)42-27)16-21-4-5-21)31-20(2)46-29(43-31)13-24(14-30(46)49-3)33(47)44-17-22-10-25(40)15-26(44)11-22/h6-7,12-14,19,21-22,25-26H,4-5,8-11,15-18,40H2,1-3H3,(H,41,48)/t19-,22-,25+,26+/m1/s1
InChIKeyQAJTWFGAVTYJSB-RHYIPFRBSA-N
XLogP5.52
TPSA129.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.77
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[(1R)-1-[2-[7-[(1R,3S,5S)-3-amino-6-azabicyclo[3.2.1]octane-6-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-1-(trifluoromethoxymethyl)cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[2-[7-[(1R,3S,5S)-3-amino-6-azabicyclo[3.2.1]octane-6-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-1-(trifluoromethoxymethyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[(1R)-1-[2-[7-[(1R,3S,5S)-3-amino-6-azabicyclo[3.2.1]octane-6-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-1-(trifluoromethoxymethyl)cyclopropane-1-carboxamide (CID 164555968) is N-[(1R)-1-[2-[7-[(1R,3S,5S)-3-amino-6-azabicyclo[3.2.1]octane-6-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-1-(trifluoromethoxymethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[(1R)-1-[2-[7-[(1R,3S,5S)-3-amino-6-azabicyclo[3.2.1]octane-6-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-1-(trifluoromethoxymethyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[(1R)-1-[2-[7-[(1R,3S,5S)-3-amino-6-azabicyclo[3.2.1]octane-6-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-1-(trifluoromethoxymethyl)cyclopropane-1-carboxamide is COc1cc(C(=O)N2C[C@@H]3C[C@H](N)C[C@@H]2C3)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)C5(COC(F)(F)F)CC5)nc4n3CC3CC3)c(C)n12.
What is the InChIKey of N-[(1R)-1-[2-[7-[(1R,3S,5S)-3-amino-6-azabicyclo[3.2.1]octane-6-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-1-(trifluoromethoxymethyl)cyclopropane-1-carboxamide?
The InChIKey is QAJTWFGAVTYJSB-RHYIPFRBSA-N. The full InChI is InChI=1S/C36H42F3N7O4/c1-19(41-34(48)35(8-9-35)18-50-36(37,38)39)27-7-6-23-12-28(45(32(23)42-27)16-21-4-5-21)31-20(2)46-29(43-31)13-24(14-30(46)49-3)33(47)44-17-22-10-25(40)15-26(44)11-22/h6-7,12-14,19,21-22,25-26H,4-5,8-11,15-18,40H2,1-3H3,(H,41,48)/t19-,22-,25+,26+/m1/s1.
What are the key properties of N-[(1R)-1-[2-[7-[(1R,3S,5S)-3-amino-6-azabicyclo[3.2.1]octane-6-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-1-(trifluoromethoxymethyl)cyclopropane-1-carboxamide?
N-[(1R)-1-[2-[7-[(1R,3S,5S)-3-amino-6-azabicyclo[3.2.1]octane-6-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-1-(trifluoromethoxymethyl)cyclopropane-1-carboxamide has a molecular weight of 693.77 g/mol, XLogP of 5.52, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[2-[7-[(1R,3S,5S)-3-amino-6-azabicyclo[3.2.1]octane-6-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-1-(trifluoromethoxymethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 164555968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).