N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-[4-oxo-4-(propan-2-ylamino)butyl]indazole-5-carboxamide

C28H35N7O2 — CID 171638979

IUPACN-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-[4-oxo-4-(propan-2-ylamino)butyl]indazole-5-carboxamide
SMILESCC(C)NC(=O)CCCn1ncc2cc(C(=O)Nc3ccc4nc(CN5CCC[C@@H]5C)[nH]c4c3)ccc21
InChIInChI=1S/C28H35N7O2/c1-18(2)30-27(36)7-5-13-35-25-11-8-20(14-21(25)16-29-35)28(37)31-22-9-10-23-24(15-22)33-26(32-23)17-34-12-4-6-19(34)3/h8-11,14-16,18-19H,4-7,12-13,17H2,1-3H3,(H,30,36)(H,31,37)(H,32,33)/t19-/m0/s1
InChIKeyRDOZHQOBCNSRTK-IBGZPJMESA-N
MW501.64 g/mol
LogP4.45
Rot. Bonds9

About N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-[4-oxo-4-(propan-2-ylamino)butyl]indazole-5-carboxamide

N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-[4-oxo-4-(propan-2-ylamino)butyl]indazole-5-carboxamide (PubChem CID 171638979) has the molecular formula C28H35N7O2 and a molecular weight of 501.64 g/mol. Its IUPAC name is N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-[4-oxo-4-(propan-2-ylamino)butyl]indazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-[4-oxo-4-(propan-2-ylamino)butyl]indazole-5-carboxamide
PubChem CID171638979
Molecular FormulaC28H35N7O2
Molecular Weight501.64 g/mol
Exact Mass501.29
IUPAC NameN-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-[4-oxo-4-(propan-2-ylamino)butyl]indazole-5-carboxamide
SMILESCC(C)NC(=O)CCCn1ncc2cc(C(=O)Nc3ccc4nc(CN5CCC[C@@H]5C)[nH]c4c3)ccc21
InChIInChI=1S/C28H35N7O2/c1-18(2)30-27(36)7-5-13-35-25-11-8-20(14-21(25)16-29-35)28(37)31-22-9-10-23-24(15-22)33-26(32-23)17-34-12-4-6-19(34)3/h8-11,14-16,18-19H,4-7,12-13,17H2,1-3H3,(H,30,36)(H,31,37)(H,32,33)/t19-/m0/s1
InChIKeyRDOZHQOBCNSRTK-IBGZPJMESA-N
XLogP4.45
TPSA107.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.64
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-[4-oxo-4-(propan-2-ylamino)butyl]indazole-5-carboxamide?
The IUPAC name of N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-[4-oxo-4-(propan-2-ylamino)butyl]indazole-5-carboxamide (CID 171638979) is N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-[4-oxo-4-(propan-2-ylamino)butyl]indazole-5-carboxamide.
What is the SMILES notation for N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-[4-oxo-4-(propan-2-ylamino)butyl]indazole-5-carboxamide?
The canonical SMILES for N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-[4-oxo-4-(propan-2-ylamino)butyl]indazole-5-carboxamide is CC(C)NC(=O)CCCn1ncc2cc(C(=O)Nc3ccc4nc(CN5CCC[C@@H]5C)[nH]c4c3)ccc21.
What is the InChIKey of N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-[4-oxo-4-(propan-2-ylamino)butyl]indazole-5-carboxamide?
The InChIKey is RDOZHQOBCNSRTK-IBGZPJMESA-N. The full InChI is InChI=1S/C28H35N7O2/c1-18(2)30-27(36)7-5-13-35-25-11-8-20(14-21(25)16-29-35)28(37)31-22-9-10-23-24(15-22)33-26(32-23)17-34-12-4-6-19(34)3/h8-11,14-16,18-19H,4-7,12-13,17H2,1-3H3,(H,30,36)(H,31,37)(H,32,33)/t19-/m0/s1.
What are the key properties of N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-[4-oxo-4-(propan-2-ylamino)butyl]indazole-5-carboxamide?
N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-[4-oxo-4-(propan-2-ylamino)butyl]indazole-5-carboxamide has a molecular weight of 501.64 g/mol, XLogP of 4.45, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-1-[4-oxo-4-(propan-2-ylamino)butyl]indazole-5-carboxamide is sourced from PubChem (CID 171638979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).