N-[cyclooctyl-[4,7-difluoro-6-(oxan-4-yl)-1H-benzimidazol-2-yl]methyl]-5-methyl-2H-pyrrole-4-carboxamide

C27H34F2N4O2 — CID 142620702

IUPACN-[cyclooctyl-[4,7-difluoro-6-(oxan-4-yl)-1H-benzimidazol-2-yl]methyl]-5-methyl-2H-pyrrole-4-carboxamide
SMILESCC1=NCC=C1C(=O)NC(c1nc2c(F)cc(C3CCOCC3)c(F)c2[nH]1)C1CCCCCCC1
InChIInChI=1S/C27H34F2N4O2/c1-16-19(9-12-30-16)27(34)33-23(18-7-5-3-2-4-6-8-18)26-31-24-21(28)15-20(22(29)25(24)32-26)17-10-13-35-14-11-17/h9,15,17-18,23H,2-8,10-14H2,1H3,(H,31,32)(H,33,34)
InChIKeyKYOLTGLTCIPUMP-UHFFFAOYSA-N
MW484.59 g/mol
LogP5.65
Rot. Bonds5

About N-[cyclooctyl-[4,7-difluoro-6-(oxan-4-yl)-1H-benzimidazol-2-yl]methyl]-5-methyl-2H-pyrrole-4-carboxamide

N-[cyclooctyl-[4,7-difluoro-6-(oxan-4-yl)-1H-benzimidazol-2-yl]methyl]-5-methyl-2H-pyrrole-4-carboxamide (PubChem CID 142620702) has the molecular formula C27H34F2N4O2 and a molecular weight of 484.59 g/mol. Its IUPAC name is N-[cyclooctyl-[4,7-difluoro-6-(oxan-4-yl)-1H-benzimidazol-2-yl]methyl]-5-methyl-2H-pyrrole-4-carboxamide.

Molecular Properties

Compound NameN-[cyclooctyl-[4,7-difluoro-6-(oxan-4-yl)-1H-benzimidazol-2-yl]methyl]-5-methyl-2H-pyrrole-4-carboxamide
PubChem CID142620702
Molecular FormulaC27H34F2N4O2
Molecular Weight484.59 g/mol
Exact Mass484.26
IUPAC NameN-[cyclooctyl-[4,7-difluoro-6-(oxan-4-yl)-1H-benzimidazol-2-yl]methyl]-5-methyl-2H-pyrrole-4-carboxamide
SMILESCC1=NCC=C1C(=O)NC(c1nc2c(F)cc(C3CCOCC3)c(F)c2[nH]1)C1CCCCCCC1
InChIInChI=1S/C27H34F2N4O2/c1-16-19(9-12-30-16)27(34)33-23(18-7-5-3-2-4-6-8-18)26-31-24-21(28)15-20(22(29)25(24)32-26)17-10-13-35-14-11-17/h9,15,17-18,23H,2-8,10-14H2,1H3,(H,31,32)(H,33,34)
InChIKeyKYOLTGLTCIPUMP-UHFFFAOYSA-N
XLogP5.65
TPSA79.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.59
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-acetamido-3-methyl-N-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]butanamide
CID 44530634
methyl N-[(E,2S)-1-[[1-[[4,6-difluoro-7-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate
CID 146347712
(E,6S)-N'-[1-[[6-fluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-6-[[2-methoxyethyl(methyl)carbamoyl]amino]-N,N-dimethylhept-2-enediamide
CID 146348435
methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-5,6-difluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
CID 146348512
(E,6S)-6-(dimethylcarbamoylamino)-N'-[1-[[6-fluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide
CID 146348548
methyl N-[(E,2S)-1-[[1-[[4-(cyclopropylmethyl)-6-fluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate
CID 146349125
methyl N-[(E,2S)-1-[[1-[[5,6-difluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate
CID 146363527
methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2,2-dimethylpropyl)-4,6-difluoro-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
CID 146363538
methyl N-[(E,2S)-1-[[1-[[4-(1,1-difluoro-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxopyridin-3-yl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate
CID 146363595
methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
CID 150091836
methyl N-[(E,2S)-7-amino-1-[[1-[[4-(1,1-difluoro-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxopyridin-3-yl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
CID 150652844
methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[4-(1-fluoro-2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
CID 152328192

Frequently Asked Questions

What is the IUPAC name of N-[cyclooctyl-[4,7-difluoro-6-(oxan-4-yl)-1H-benzimidazol-2-yl]methyl]-5-methyl-2H-pyrrole-4-carboxamide?
The IUPAC name of N-[cyclooctyl-[4,7-difluoro-6-(oxan-4-yl)-1H-benzimidazol-2-yl]methyl]-5-methyl-2H-pyrrole-4-carboxamide (CID 142620702) is N-[cyclooctyl-[4,7-difluoro-6-(oxan-4-yl)-1H-benzimidazol-2-yl]methyl]-5-methyl-2H-pyrrole-4-carboxamide.
What is the SMILES notation for N-[cyclooctyl-[4,7-difluoro-6-(oxan-4-yl)-1H-benzimidazol-2-yl]methyl]-5-methyl-2H-pyrrole-4-carboxamide?
The canonical SMILES for N-[cyclooctyl-[4,7-difluoro-6-(oxan-4-yl)-1H-benzimidazol-2-yl]methyl]-5-methyl-2H-pyrrole-4-carboxamide is CC1=NCC=C1C(=O)NC(c1nc2c(F)cc(C3CCOCC3)c(F)c2[nH]1)C1CCCCCCC1.
What is the InChIKey of N-[cyclooctyl-[4,7-difluoro-6-(oxan-4-yl)-1H-benzimidazol-2-yl]methyl]-5-methyl-2H-pyrrole-4-carboxamide?
The InChIKey is KYOLTGLTCIPUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N4O2/c1-16-19(9-12-30-16)27(34)33-23(18-7-5-3-2-4-6-8-18)26-31-24-21(28)15-20(22(29)25(24)32-26)17-10-13-35-14-11-17/h9,15,17-18,23H,2-8,10-14H2,1H3,(H,31,32)(H,33,34).
What are the key properties of N-[cyclooctyl-[4,7-difluoro-6-(oxan-4-yl)-1H-benzimidazol-2-yl]methyl]-5-methyl-2H-pyrrole-4-carboxamide?
N-[cyclooctyl-[4,7-difluoro-6-(oxan-4-yl)-1H-benzimidazol-2-yl]methyl]-5-methyl-2H-pyrrole-4-carboxamide has a molecular weight of 484.59 g/mol, XLogP of 5.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclooctyl-[4,7-difluoro-6-(oxan-4-yl)-1H-benzimidazol-2-yl]methyl]-5-methyl-2H-pyrrole-4-carboxamide is sourced from PubChem (CID 142620702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).