[(3R,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-4-(difluoromethoxy)piperidin-3-yl]carbamic acid

C28H30F2N6O5 — CID 129219916

IUPAC[(3R,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-4-(difluoromethoxy)piperidin-3-yl]carbamic acid
SMILESCOc1cc(C(=O)N2CC[C@H](OC(F)F)[C@H](NC(=O)O)C2)cc2nc(-c3cc4cccnc4n3CC3CC3)n(C)c12
InChIInChI=1S/C28H30F2N6O5/c1-34-23-18(32-25(34)20-11-16-4-3-8-31-24(16)36(20)13-15-5-6-15)10-17(12-22(23)40-2)26(37)35-9-7-21(41-27(29)30)19(14-35)33-28(38)39/h3-4,8,10-12,15,19,21,27,33H,5-7,9,13-14H2,1-2H3,(H,38,39)/t19-,21+/m1/s1
InChIKeyXSTPKVRHKUNWDU-CTNGQTDRSA-N
MW568.58 g/mol
LogP4.10
Rot. Bonds8

About [(3R,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-4-(difluoromethoxy)piperidin-3-yl]carbamic acid

[(3R,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-4-(difluoromethoxy)piperidin-3-yl]carbamic acid (PubChem CID 129219916) has the molecular formula C28H30F2N6O5 and a molecular weight of 568.58 g/mol. Its IUPAC name is [(3R,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-4-(difluoromethoxy)piperidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3R,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-4-(difluoromethoxy)piperidin-3-yl]carbamic acid
PubChem CID129219916
Molecular FormulaC28H30F2N6O5
Molecular Weight568.58 g/mol
Exact Mass568.22
IUPAC Name[(3R,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-4-(difluoromethoxy)piperidin-3-yl]carbamic acid
SMILESCOc1cc(C(=O)N2CC[C@H](OC(F)F)[C@H](NC(=O)O)C2)cc2nc(-c3cc4cccnc4n3CC3CC3)n(C)c12
InChIInChI=1S/C28H30F2N6O5/c1-34-23-18(32-25(34)20-11-16-4-3-8-31-24(16)36(20)13-15-5-6-15)10-17(12-22(23)40-2)26(37)35-9-7-21(41-27(29)30)19(14-35)33-28(38)39/h3-4,8,10-12,15,19,21,27,33H,5-7,9,13-14H2,1-2H3,(H,38,39)/t19-,21+/m1/s1
InChIKeyXSTPKVRHKUNWDU-CTNGQTDRSA-N
XLogP4.10
TPSA123.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.58
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(3R,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-4-(difluoromethoxy)piperidin-3-yl]carbamic acid with MolForge

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Related Compounds

[(3R,4S)-3-amino-4-methoxypiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-(difluoromethoxy)-1-methylbenzimidazol-5-yl]methanone
CID 129230155
2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid
CID 86340154
tert-butyl-[(3S,4R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-4-hydroxypiperidin-3-yl]carbamic acid
CID 118158975
tert-butyl N-[(3R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate
CID 118178622
[(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-[fluoro(hydroxy)methoxy]-1-methylbenzimidazol-5-yl]methanone
CID 129237423
[1-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
CID 122703116
(3-aminopiperidin-1-yl)-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 118158934
(3-aminopiperidin-1-yl)-[7-methoxy-1-methyl-2-[1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-2-yl]benzimidazol-5-yl]methanone
CID 118158930
[(3R,4S)-4-hydroxy-1-[7-methoxy-1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
CID 122703069
[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(6S)-6-methyl-2-azabicyclo[2.2.2]octan-2-yl]methanone
CID 145329831
[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-(2,2-difluoroethoxy)-1-methylbenzimidazol-5-yl]methanone;sulfane
CID 159910701
(3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-(2-methylsulfonylethyl)benzimidazol-5-yl]methanone
CID 166764349

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-4-(difluoromethoxy)piperidin-3-yl]carbamic acid?
The IUPAC name of [(3R,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-4-(difluoromethoxy)piperidin-3-yl]carbamic acid (CID 129219916) is [(3R,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-4-(difluoromethoxy)piperidin-3-yl]carbamic acid.
What is the SMILES notation for [(3R,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-4-(difluoromethoxy)piperidin-3-yl]carbamic acid?
The canonical SMILES for [(3R,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-4-(difluoromethoxy)piperidin-3-yl]carbamic acid is COc1cc(C(=O)N2CC[C@H](OC(F)F)[C@H](NC(=O)O)C2)cc2nc(-c3cc4cccnc4n3CC3CC3)n(C)c12.
What is the InChIKey of [(3R,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-4-(difluoromethoxy)piperidin-3-yl]carbamic acid?
The InChIKey is XSTPKVRHKUNWDU-CTNGQTDRSA-N. The full InChI is InChI=1S/C28H30F2N6O5/c1-34-23-18(32-25(34)20-11-16-4-3-8-31-24(16)36(20)13-15-5-6-15)10-17(12-22(23)40-2)26(37)35-9-7-21(41-27(29)30)19(14-35)33-28(38)39/h3-4,8,10-12,15,19,21,27,33H,5-7,9,13-14H2,1-2H3,(H,38,39)/t19-,21+/m1/s1.
What are the key properties of [(3R,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-4-(difluoromethoxy)piperidin-3-yl]carbamic acid?
[(3R,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-4-(difluoromethoxy)piperidin-3-yl]carbamic acid has a molecular weight of 568.58 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-4-(difluoromethoxy)piperidin-3-yl]carbamic acid is sourced from PubChem (CID 129219916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).