N-[(1R)-1-[2-[5-[(1R,4R,5S)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-1-cyclopropylpyrazole-4-carboxamide

C38H42FN9O2 — CID 171034467

IUPACN-[(1R)-1-[2-[5-[(1R,4R,5S)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-1-cyclopropylpyrazole-4-carboxamide
SMILESC[C@@H](NC(=O)c1cnn(C2CC2)c1)c1ccc2cc(-c3nc4cc(C(=O)N5C[C@H](N)[C@H]6CC[C@@H]5C6)cc(F)c4n3C3CC3)n(CC3CC3)c2n1
InChIInChI=1S/C38H42FN9O2/c1-20(42-37(49)25-16-41-47(18-25)26-7-8-26)31-11-5-23-15-33(46(35(23)43-31)17-21-2-3-21)36-44-32-14-24(13-29(39)34(32)48(36)27-9-10-27)38(50)45-19-30(40)22-4-6-28(45)12-22/h5,11,13-16,18,20-22,26-28,30H,2-4,6-10,12,17,19,40H2,1H3,(H,42,49)/t20-,22+,28-,30+/m1/s1
InChIKeyMGBWCRRBQWOHAP-WZSCFAGYSA-N
MW675.81 g/mol
LogP5.91
Rot. Bonds9

About N-[(1R)-1-[2-[5-[(1R,4R,5S)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-1-cyclopropylpyrazole-4-carboxamide

N-[(1R)-1-[2-[5-[(1R,4R,5S)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-1-cyclopropylpyrazole-4-carboxamide (PubChem CID 171034467) has the molecular formula C38H42FN9O2 and a molecular weight of 675.81 g/mol. Its IUPAC name is N-[(1R)-1-[2-[5-[(1R,4R,5S)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-1-cyclopropylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[2-[5-[(1R,4R,5S)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-1-cyclopropylpyrazole-4-carboxamide
PubChem CID171034467
Molecular FormulaC38H42FN9O2
Molecular Weight675.81 g/mol
Exact Mass675.34
IUPAC NameN-[(1R)-1-[2-[5-[(1R,4R,5S)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-1-cyclopropylpyrazole-4-carboxamide
SMILESC[C@@H](NC(=O)c1cnn(C2CC2)c1)c1ccc2cc(-c3nc4cc(C(=O)N5C[C@H](N)[C@H]6CC[C@@H]5C6)cc(F)c4n3C3CC3)n(CC3CC3)c2n1
InChIInChI=1S/C38H42FN9O2/c1-20(42-37(49)25-16-41-47(18-25)26-7-8-26)31-11-5-23-15-33(46(35(23)43-31)17-21-2-3-21)36-44-32-14-24(13-29(39)34(32)48(36)27-9-10-27)38(50)45-19-30(40)22-4-6-28(45)12-22/h5,11,13-16,18,20-22,26-28,30H,2-4,6-10,12,17,19,40H2,1H3,(H,42,49)/t20-,22+,28-,30+/m1/s1
InChIKeyMGBWCRRBQWOHAP-WZSCFAGYSA-N
XLogP5.91
TPSA128.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.81
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[(1R)-1-[2-[5-[(1R,4R,5S)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-1-cyclopropylpyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[2-[5-[(1R,4R,5S)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-1-cyclopropylpyrazole-4-carboxamide?
The IUPAC name of N-[(1R)-1-[2-[5-[(1R,4R,5S)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-1-cyclopropylpyrazole-4-carboxamide (CID 171034467) is N-[(1R)-1-[2-[5-[(1R,4R,5S)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-1-cyclopropylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(1R)-1-[2-[5-[(1R,4R,5S)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-1-cyclopropylpyrazole-4-carboxamide?
The canonical SMILES for N-[(1R)-1-[2-[5-[(1R,4R,5S)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-1-cyclopropylpyrazole-4-carboxamide is C[C@@H](NC(=O)c1cnn(C2CC2)c1)c1ccc2cc(-c3nc4cc(C(=O)N5C[C@H](N)[C@H]6CC[C@@H]5C6)cc(F)c4n3C3CC3)n(CC3CC3)c2n1.
What is the InChIKey of N-[(1R)-1-[2-[5-[(1R,4R,5S)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-1-cyclopropylpyrazole-4-carboxamide?
The InChIKey is MGBWCRRBQWOHAP-WZSCFAGYSA-N. The full InChI is InChI=1S/C38H42FN9O2/c1-20(42-37(49)25-16-41-47(18-25)26-7-8-26)31-11-5-23-15-33(46(35(23)43-31)17-21-2-3-21)36-44-32-14-24(13-29(39)34(32)48(36)27-9-10-27)38(50)45-19-30(40)22-4-6-28(45)12-22/h5,11,13-16,18,20-22,26-28,30H,2-4,6-10,12,17,19,40H2,1H3,(H,42,49)/t20-,22+,28-,30+/m1/s1.
What are the key properties of N-[(1R)-1-[2-[5-[(1R,4R,5S)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-1-cyclopropylpyrazole-4-carboxamide?
N-[(1R)-1-[2-[5-[(1R,4R,5S)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-1-cyclopropylpyrazole-4-carboxamide has a molecular weight of 675.81 g/mol, XLogP of 5.91, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[2-[5-[(1R,4R,5S)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-1-cyclopropylpyrazole-4-carboxamide is sourced from PubChem (CID 171034467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).