3-methyl-N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide

C27H25N9O — CID 137019328

IUPAC3-methyl-N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide
SMILESCc1cn(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)CC(C)C)c6)cc45)nc23)cn1
InChIInChI=1S/C27H25N9O/c1-15(2)8-23(37)31-19-9-18(11-28-12-19)17-4-5-21-20(10-17)24(35-34-21)26-32-22-6-7-29-27(25(22)33-26)36-13-16(3)30-14-36/h4-7,9-15H,8H2,1-3H3,(H,31,37)(H,32,33)(H,34,35)
InChIKeyWYEVYCHVIMTLKF-UHFFFAOYSA-N
MW491.56 g/mol
LogP5.04
Rot. Bonds6

About 3-methyl-N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide

3-methyl-N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide (PubChem CID 137019328) has the molecular formula C27H25N9O and a molecular weight of 491.56 g/mol. Its IUPAC name is 3-methyl-N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide
PubChem CID137019328
Molecular FormulaC27H25N9O
Molecular Weight491.56 g/mol
Exact Mass491.22
IUPAC Name3-methyl-N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide
SMILESCc1cn(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)CC(C)C)c6)cc45)nc23)cn1
InChIInChI=1S/C27H25N9O/c1-15(2)8-23(37)31-19-9-18(11-28-12-19)17-4-5-21-20(10-17)24(35-34-21)26-32-22-6-7-29-27(25(22)33-26)36-13-16(3)30-14-36/h4-7,9-15H,8H2,1-3H3,(H,31,37)(H,32,33)(H,34,35)
InChIKeyWYEVYCHVIMTLKF-UHFFFAOYSA-N
XLogP5.04
TPSA130.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.56
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide?
The IUPAC name of 3-methyl-N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide (CID 137019328) is 3-methyl-N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide.
What is the SMILES notation for 3-methyl-N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide?
The canonical SMILES for 3-methyl-N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide is Cc1cn(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)CC(C)C)c6)cc45)nc23)cn1.
What is the InChIKey of 3-methyl-N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide?
The InChIKey is WYEVYCHVIMTLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N9O/c1-15(2)8-23(37)31-19-9-18(11-28-12-19)17-4-5-21-20(10-17)24(35-34-21)26-32-22-6-7-29-27(25(22)33-26)36-13-16(3)30-14-36/h4-7,9-15H,8H2,1-3H3,(H,31,37)(H,32,33)(H,34,35).
What are the key properties of 3-methyl-N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide?
3-methyl-N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide has a molecular weight of 491.56 g/mol, XLogP of 5.04, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide is sourced from PubChem (CID 137019328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).