2-[4-[2-[[1-(cyclopropylmethyl)-6-(2-hydroxy-2-methylpropoxy)benzimidazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide

C29H30FN5O5 — CID 137408515

IUPAC2-[4-[2-[[1-(cyclopropylmethyl)-6-(2-hydroxy-2-methylpropoxy)benzimidazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide
SMILESCC(C)(O)COc1ccc2nc(NC(=O)Cc3ccc(Oc4ncccc4C(N)=O)c(F)c3)n(CC3CC3)c2c1
InChIInChI=1S/C29H30FN5O5/c1-29(2,38)16-39-19-8-9-22-23(14-19)35(15-17-5-6-17)28(33-22)34-25(36)13-18-7-10-24(21(30)12-18)40-27-20(26(31)37)4-3-11-32-27/h3-4,7-12,14,17,38H,5-6,13,15-16H2,1-2H3,(H2,31,37)(H,33,34,36)
InChIKeyHRQCCCNAAGFBIL-UHFFFAOYSA-N
MW547.59 g/mol
LogP4.20
Rot. Bonds11

About 2-[4-[2-[[1-(cyclopropylmethyl)-6-(2-hydroxy-2-methylpropoxy)benzimidazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide

2-[4-[2-[[1-(cyclopropylmethyl)-6-(2-hydroxy-2-methylpropoxy)benzimidazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide (PubChem CID 137408515) has the molecular formula C29H30FN5O5 and a molecular weight of 547.59 g/mol. Its IUPAC name is 2-[4-[2-[[1-(cyclopropylmethyl)-6-(2-hydroxy-2-methylpropoxy)benzimidazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[4-[2-[[1-(cyclopropylmethyl)-6-(2-hydroxy-2-methylpropoxy)benzimidazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide
PubChem CID137408515
Molecular FormulaC29H30FN5O5
Molecular Weight547.59 g/mol
Exact Mass547.22
IUPAC Name2-[4-[2-[[1-(cyclopropylmethyl)-6-(2-hydroxy-2-methylpropoxy)benzimidazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide
SMILESCC(C)(O)COc1ccc2nc(NC(=O)Cc3ccc(Oc4ncccc4C(N)=O)c(F)c3)n(CC3CC3)c2c1
InChIInChI=1S/C29H30FN5O5/c1-29(2,38)16-39-19-8-9-22-23(14-19)35(15-17-5-6-17)28(33-22)34-25(36)13-18-7-10-24(21(30)12-18)40-27-20(26(31)37)4-3-11-32-27/h3-4,7-12,14,17,38H,5-6,13,15-16H2,1-2H3,(H2,31,37)(H,33,34,36)
InChIKeyHRQCCCNAAGFBIL-UHFFFAOYSA-N
XLogP4.20
TPSA141.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.59
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[1-(cyclopropylmethyl)-6-(2-hydroxy-2-methylpropoxy)benzimidazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide?
The IUPAC name of 2-[4-[2-[[1-(cyclopropylmethyl)-6-(2-hydroxy-2-methylpropoxy)benzimidazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide (CID 137408515) is 2-[4-[2-[[1-(cyclopropylmethyl)-6-(2-hydroxy-2-methylpropoxy)benzimidazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide.
What is the SMILES notation for 2-[4-[2-[[1-(cyclopropylmethyl)-6-(2-hydroxy-2-methylpropoxy)benzimidazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide?
The canonical SMILES for 2-[4-[2-[[1-(cyclopropylmethyl)-6-(2-hydroxy-2-methylpropoxy)benzimidazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide is CC(C)(O)COc1ccc2nc(NC(=O)Cc3ccc(Oc4ncccc4C(N)=O)c(F)c3)n(CC3CC3)c2c1.
What is the InChIKey of 2-[4-[2-[[1-(cyclopropylmethyl)-6-(2-hydroxy-2-methylpropoxy)benzimidazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide?
The InChIKey is HRQCCCNAAGFBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O5/c1-29(2,38)16-39-19-8-9-22-23(14-19)35(15-17-5-6-17)28(33-22)34-25(36)13-18-7-10-24(21(30)12-18)40-27-20(26(31)37)4-3-11-32-27/h3-4,7-12,14,17,38H,5-6,13,15-16H2,1-2H3,(H2,31,37)(H,33,34,36).
What are the key properties of 2-[4-[2-[[1-(cyclopropylmethyl)-6-(2-hydroxy-2-methylpropoxy)benzimidazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide?
2-[4-[2-[[1-(cyclopropylmethyl)-6-(2-hydroxy-2-methylpropoxy)benzimidazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide has a molecular weight of 547.59 g/mol, XLogP of 4.20, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[1-(cyclopropylmethyl)-6-(2-hydroxy-2-methylpropoxy)benzimidazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide is sourced from PubChem (CID 137408515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).