2-[bis(2-fluorophenyl)-hydroxymethyl]-5-chloro-1-ethyl-N-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridine-6-carboxamide

C27H23ClF2N6O2 — CID 168678855

IUPAC2-[bis(2-fluorophenyl)-hydroxymethyl]-5-chloro-1-ethyl-N-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridine-6-carboxamide
SMILESCCn1cc(NC(=O)c2cc3c(nc2Cl)nc(C(O)(c2ccccc2F)c2ccccc2F)n3CC)cn1
InChIInChI=1S/C27H23ClF2N6O2/c1-3-35-15-16(14-31-35)32-25(37)17-13-22-24(33-23(17)28)34-26(36(22)4-2)27(38,18-9-5-7-11-20(18)29)19-10-6-8-12-21(19)30/h5-15,38H,3-4H2,1-2H3,(H,32,37)
InChIKeyLGKBCOAPOFKZSI-UHFFFAOYSA-N
MW536.97 g/mol
LogP5.14
Rot. Bonds7

About 2-[bis(2-fluorophenyl)-hydroxymethyl]-5-chloro-1-ethyl-N-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridine-6-carboxamide

2-[bis(2-fluorophenyl)-hydroxymethyl]-5-chloro-1-ethyl-N-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 168678855) has the molecular formula C27H23ClF2N6O2 and a molecular weight of 536.97 g/mol. Its IUPAC name is 2-[bis(2-fluorophenyl)-hydroxymethyl]-5-chloro-1-ethyl-N-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name2-[bis(2-fluorophenyl)-hydroxymethyl]-5-chloro-1-ethyl-N-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridine-6-carboxamide
PubChem CID168678855
Molecular FormulaC27H23ClF2N6O2
Molecular Weight536.97 g/mol
Exact Mass536.15
IUPAC Name2-[bis(2-fluorophenyl)-hydroxymethyl]-5-chloro-1-ethyl-N-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridine-6-carboxamide
SMILESCCn1cc(NC(=O)c2cc3c(nc2Cl)nc(C(O)(c2ccccc2F)c2ccccc2F)n3CC)cn1
InChIInChI=1S/C27H23ClF2N6O2/c1-3-35-15-16(14-31-35)32-25(37)17-13-22-24(33-23(17)28)34-26(36(22)4-2)27(38,18-9-5-7-11-20(18)29)19-10-6-8-12-21(19)30/h5-15,38H,3-4H2,1-2H3,(H,32,37)
InChIKeyLGKBCOAPOFKZSI-UHFFFAOYSA-N
XLogP5.14
TPSA97.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.97
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-fluorophenyl)-hydroxymethyl]-5-chloro-1-ethyl-N-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridine-6-carboxamide?
The IUPAC name of 2-[bis(2-fluorophenyl)-hydroxymethyl]-5-chloro-1-ethyl-N-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridine-6-carboxamide (CID 168678855) is 2-[bis(2-fluorophenyl)-hydroxymethyl]-5-chloro-1-ethyl-N-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridine-6-carboxamide.
What is the SMILES notation for 2-[bis(2-fluorophenyl)-hydroxymethyl]-5-chloro-1-ethyl-N-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridine-6-carboxamide?
The canonical SMILES for 2-[bis(2-fluorophenyl)-hydroxymethyl]-5-chloro-1-ethyl-N-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridine-6-carboxamide is CCn1cc(NC(=O)c2cc3c(nc2Cl)nc(C(O)(c2ccccc2F)c2ccccc2F)n3CC)cn1.
What is the InChIKey of 2-[bis(2-fluorophenyl)-hydroxymethyl]-5-chloro-1-ethyl-N-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridine-6-carboxamide?
The InChIKey is LGKBCOAPOFKZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF2N6O2/c1-3-35-15-16(14-31-35)32-25(37)17-13-22-24(33-23(17)28)34-26(36(22)4-2)27(38,18-9-5-7-11-20(18)29)19-10-6-8-12-21(19)30/h5-15,38H,3-4H2,1-2H3,(H,32,37).
What are the key properties of 2-[bis(2-fluorophenyl)-hydroxymethyl]-5-chloro-1-ethyl-N-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridine-6-carboxamide?
2-[bis(2-fluorophenyl)-hydroxymethyl]-5-chloro-1-ethyl-N-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridine-6-carboxamide has a molecular weight of 536.97 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-fluorophenyl)-hydroxymethyl]-5-chloro-1-ethyl-N-(1-ethylpyrazol-4-yl)imidazo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 168678855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).