2-[1-(cyclopropylmethyl)-6-[(1R)-1-(dimethylcarbamoylamino)ethyl]pyrrolo[2,3-b]pyridin-2-yl]-6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-methylbenzimidazole-5-carboxamide

C30H36F2N8O2 — CID 167416926

IUPAC2-[1-(cyclopropylmethyl)-6-[(1R)-1-(dimethylcarbamoylamino)ethyl]pyrrolo[2,3-b]pyridin-2-yl]-6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-methylbenzimidazole-5-carboxamide
SMILESC[C@@H](NC(=O)N(C)C)c1ccc2cc(-c3nc4cc(C(=O)N[C@H]5CNCC[C@@H]5F)c(F)cc4n3C)n(CC3CC3)c2n1
InChIInChI=1S/C30H36F2N8O2/c1-16(34-30(42)38(2)3)22-8-7-18-11-26(40(27(18)35-22)15-17-5-6-17)28-36-23-12-19(21(32)13-25(23)39(28)4)29(41)37-24-14-33-10-9-20(24)31/h7-8,11-13,16-17,20,24,33H,5-6,9-10,14-15H2,1-4H3,(H,34,42)(H,37,41)/t16-,20+,24+/m1/s1
InChIKeyMLVILFCGROUFSL-NKNQFRNOSA-N
MW578.67 g/mol
LogP3.90
Rot. Bonds7

About 2-[1-(cyclopropylmethyl)-6-[(1R)-1-(dimethylcarbamoylamino)ethyl]pyrrolo[2,3-b]pyridin-2-yl]-6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-methylbenzimidazole-5-carboxamide

2-[1-(cyclopropylmethyl)-6-[(1R)-1-(dimethylcarbamoylamino)ethyl]pyrrolo[2,3-b]pyridin-2-yl]-6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-methylbenzimidazole-5-carboxamide (PubChem CID 167416926) has the molecular formula C30H36F2N8O2 and a molecular weight of 578.67 g/mol. Its IUPAC name is 2-[1-(cyclopropylmethyl)-6-[(1R)-1-(dimethylcarbamoylamino)ethyl]pyrrolo[2,3-b]pyridin-2-yl]-6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[1-(cyclopropylmethyl)-6-[(1R)-1-(dimethylcarbamoylamino)ethyl]pyrrolo[2,3-b]pyridin-2-yl]-6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-methylbenzimidazole-5-carboxamide
PubChem CID167416926
Molecular FormulaC30H36F2N8O2
Molecular Weight578.67 g/mol
Exact Mass578.29
IUPAC Name2-[1-(cyclopropylmethyl)-6-[(1R)-1-(dimethylcarbamoylamino)ethyl]pyrrolo[2,3-b]pyridin-2-yl]-6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-methylbenzimidazole-5-carboxamide
SMILESC[C@@H](NC(=O)N(C)C)c1ccc2cc(-c3nc4cc(C(=O)N[C@H]5CNCC[C@@H]5F)c(F)cc4n3C)n(CC3CC3)c2n1
InChIInChI=1S/C30H36F2N8O2/c1-16(34-30(42)38(2)3)22-8-7-18-11-26(40(27(18)35-22)15-17-5-6-17)28-36-23-12-19(21(32)13-25(23)39(28)4)29(41)37-24-14-33-10-9-20(24)31/h7-8,11-13,16-17,20,24,33H,5-6,9-10,14-15H2,1-4H3,(H,34,42)(H,37,41)/t16-,20+,24+/m1/s1
InChIKeyMLVILFCGROUFSL-NKNQFRNOSA-N
XLogP3.90
TPSA109.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.67
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[1-(cyclopropylmethyl)-6-[(1R)-1-(dimethylcarbamoylamino)ethyl]pyrrolo[2,3-b]pyridin-2-yl]-6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-methylbenzimidazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclopropylmethyl)-6-[(1R)-1-(dimethylcarbamoylamino)ethyl]pyrrolo[2,3-b]pyridin-2-yl]-6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-methylbenzimidazole-5-carboxamide?
The IUPAC name of 2-[1-(cyclopropylmethyl)-6-[(1R)-1-(dimethylcarbamoylamino)ethyl]pyrrolo[2,3-b]pyridin-2-yl]-6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-methylbenzimidazole-5-carboxamide (CID 167416926) is 2-[1-(cyclopropylmethyl)-6-[(1R)-1-(dimethylcarbamoylamino)ethyl]pyrrolo[2,3-b]pyridin-2-yl]-6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for 2-[1-(cyclopropylmethyl)-6-[(1R)-1-(dimethylcarbamoylamino)ethyl]pyrrolo[2,3-b]pyridin-2-yl]-6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-methylbenzimidazole-5-carboxamide?
The canonical SMILES for 2-[1-(cyclopropylmethyl)-6-[(1R)-1-(dimethylcarbamoylamino)ethyl]pyrrolo[2,3-b]pyridin-2-yl]-6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-methylbenzimidazole-5-carboxamide is C[C@@H](NC(=O)N(C)C)c1ccc2cc(-c3nc4cc(C(=O)N[C@H]5CNCC[C@@H]5F)c(F)cc4n3C)n(CC3CC3)c2n1.
What is the InChIKey of 2-[1-(cyclopropylmethyl)-6-[(1R)-1-(dimethylcarbamoylamino)ethyl]pyrrolo[2,3-b]pyridin-2-yl]-6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-methylbenzimidazole-5-carboxamide?
The InChIKey is MLVILFCGROUFSL-NKNQFRNOSA-N. The full InChI is InChI=1S/C30H36F2N8O2/c1-16(34-30(42)38(2)3)22-8-7-18-11-26(40(27(18)35-22)15-17-5-6-17)28-36-23-12-19(21(32)13-25(23)39(28)4)29(41)37-24-14-33-10-9-20(24)31/h7-8,11-13,16-17,20,24,33H,5-6,9-10,14-15H2,1-4H3,(H,34,42)(H,37,41)/t16-,20+,24+/m1/s1.
What are the key properties of 2-[1-(cyclopropylmethyl)-6-[(1R)-1-(dimethylcarbamoylamino)ethyl]pyrrolo[2,3-b]pyridin-2-yl]-6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-methylbenzimidazole-5-carboxamide?
2-[1-(cyclopropylmethyl)-6-[(1R)-1-(dimethylcarbamoylamino)ethyl]pyrrolo[2,3-b]pyridin-2-yl]-6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-methylbenzimidazole-5-carboxamide has a molecular weight of 578.67 g/mol, XLogP of 3.90, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclopropylmethyl)-6-[(1R)-1-(dimethylcarbamoylamino)ethyl]pyrrolo[2,3-b]pyridin-2-yl]-6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 167416926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).