[(1R,2S)-2-fluorocyclopropyl]-[4-[6-(1-methyl-3-phenylpyrazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]methanone

C26H26FN5O — CID 172890625

IUPAC[(1R,2S)-2-fluorocyclopropyl]-[4-[6-(1-methyl-3-phenylpyrazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]methanone
SMILESCn1cc(-c2ccc3ncn(C4CCN(C(=O)[C@H]5C[C@@H]5F)CC4)c3c2)c(-c2ccccc2)n1
InChIInChI=1S/C26H26FN5O/c1-30-15-21(25(29-30)17-5-3-2-4-6-17)18-7-8-23-24(13-18)32(16-28-23)19-9-11-31(12-10-19)26(33)20-14-22(20)27/h2-8,13,15-16,19-20,22H,9-12,14H2,1H3/t20-,22-/m0/s1
InChIKeyCARWSOMDBXMKTK-UNMCSNQZSA-N
MW443.53 g/mol
LogP4.63
Rot. Bonds4

About [(1R,2S)-2-fluorocyclopropyl]-[4-[6-(1-methyl-3-phenylpyrazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]methanone

[(1R,2S)-2-fluorocyclopropyl]-[4-[6-(1-methyl-3-phenylpyrazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]methanone (PubChem CID 172890625) has the molecular formula C26H26FN5O and a molecular weight of 443.53 g/mol. Its IUPAC name is [(1R,2S)-2-fluorocyclopropyl]-[4-[6-(1-methyl-3-phenylpyrazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(1R,2S)-2-fluorocyclopropyl]-[4-[6-(1-methyl-3-phenylpyrazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]methanone
PubChem CID172890625
Molecular FormulaC26H26FN5O
Molecular Weight443.53 g/mol
Exact Mass443.21
IUPAC Name[(1R,2S)-2-fluorocyclopropyl]-[4-[6-(1-methyl-3-phenylpyrazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]methanone
SMILESCn1cc(-c2ccc3ncn(C4CCN(C(=O)[C@H]5C[C@@H]5F)CC4)c3c2)c(-c2ccccc2)n1
InChIInChI=1S/C26H26FN5O/c1-30-15-21(25(29-30)17-5-3-2-4-6-17)18-7-8-23-24(13-18)32(16-28-23)19-9-11-31(12-10-19)26(33)20-14-22(20)27/h2-8,13,15-16,19-20,22H,9-12,14H2,1H3/t20-,22-/m0/s1
InChIKeyCARWSOMDBXMKTK-UNMCSNQZSA-N
XLogP4.63
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-fluorocyclopropyl]-[4-[6-(1-methyl-3-phenylpyrazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]methanone?
The IUPAC name of [(1R,2S)-2-fluorocyclopropyl]-[4-[6-(1-methyl-3-phenylpyrazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]methanone (CID 172890625) is [(1R,2S)-2-fluorocyclopropyl]-[4-[6-(1-methyl-3-phenylpyrazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [(1R,2S)-2-fluorocyclopropyl]-[4-[6-(1-methyl-3-phenylpyrazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for [(1R,2S)-2-fluorocyclopropyl]-[4-[6-(1-methyl-3-phenylpyrazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]methanone is Cn1cc(-c2ccc3ncn(C4CCN(C(=O)[C@H]5C[C@@H]5F)CC4)c3c2)c(-c2ccccc2)n1.
What is the InChIKey of [(1R,2S)-2-fluorocyclopropyl]-[4-[6-(1-methyl-3-phenylpyrazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]methanone?
The InChIKey is CARWSOMDBXMKTK-UNMCSNQZSA-N. The full InChI is InChI=1S/C26H26FN5O/c1-30-15-21(25(29-30)17-5-3-2-4-6-17)18-7-8-23-24(13-18)32(16-28-23)19-9-11-31(12-10-19)26(33)20-14-22(20)27/h2-8,13,15-16,19-20,22H,9-12,14H2,1H3/t20-,22-/m0/s1.
What are the key properties of [(1R,2S)-2-fluorocyclopropyl]-[4-[6-(1-methyl-3-phenylpyrazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]methanone?
[(1R,2S)-2-fluorocyclopropyl]-[4-[6-(1-methyl-3-phenylpyrazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]methanone has a molecular weight of 443.53 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-fluorocyclopropyl]-[4-[6-(1-methyl-3-phenylpyrazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 172890625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).