N-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-3-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide

C29H36F3N7O2 — CID 142620647

IUPACN-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-3-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](c1nc2c(F)c(C3CNCC3C(=O)N3CC(F)(F)C3)ccc2[nH]1)C1CCC(C)CC1
InChIInChI=1S/C29H36F3N7O2/c1-3-39-22(10-11-34-39)27(40)37-24(17-6-4-16(2)5-7-17)26-35-21-9-8-18(23(30)25(21)36-26)19-12-33-13-20(19)28(41)38-14-29(31,32)15-38/h8-11,16-17,19-20,24,33H,3-7,12-15H2,1-2H3,(H,35,36)(H,37,40)/t16?,17?,19?,20?,24-/m0/s1
InChIKeyUGFSNJXOCMIMLX-HCZSNFMHSA-N
MW571.65 g/mol
LogP4.00
Rot. Bonds7

About N-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-3-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide

N-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-3-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide (PubChem CID 142620647) has the molecular formula C29H36F3N7O2 and a molecular weight of 571.65 g/mol. Its IUPAC name is N-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-3-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-3-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide
PubChem CID142620647
Molecular FormulaC29H36F3N7O2
Molecular Weight571.65 g/mol
Exact Mass571.29
IUPAC NameN-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-3-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](c1nc2c(F)c(C3CNCC3C(=O)N3CC(F)(F)C3)ccc2[nH]1)C1CCC(C)CC1
InChIInChI=1S/C29H36F3N7O2/c1-3-39-22(10-11-34-39)27(40)37-24(17-6-4-16(2)5-7-17)26-35-21-9-8-18(23(30)25(21)36-26)19-12-33-13-20(19)28(41)38-14-29(31,32)15-38/h8-11,16-17,19-20,24,33H,3-7,12-15H2,1-2H3,(H,35,36)(H,37,40)/t16?,17?,19?,20?,24-/m0/s1
InChIKeyUGFSNJXOCMIMLX-HCZSNFMHSA-N
XLogP4.00
TPSA107.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.65
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-3-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide?
The IUPAC name of N-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-3-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide (CID 142620647) is N-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-3-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-3-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-3-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide is CCn1nccc1C(=O)N[C@H](c1nc2c(F)c(C3CNCC3C(=O)N3CC(F)(F)C3)ccc2[nH]1)C1CCC(C)CC1.
What is the InChIKey of N-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-3-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide?
The InChIKey is UGFSNJXOCMIMLX-HCZSNFMHSA-N. The full InChI is InChI=1S/C29H36F3N7O2/c1-3-39-22(10-11-34-39)27(40)37-24(17-6-4-16(2)5-7-17)26-35-21-9-8-18(23(30)25(21)36-26)19-12-33-13-20(19)28(41)38-14-29(31,32)15-38/h8-11,16-17,19-20,24,33H,3-7,12-15H2,1-2H3,(H,35,36)(H,37,40)/t16?,17?,19?,20?,24-/m0/s1.
What are the key properties of N-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-3-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide?
N-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-3-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 571.65 g/mol, XLogP of 4.00, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-3-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 142620647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).