2-chloro-N-cyclopropyl-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]-N-[2-(oxetan-2-yl)ethyl]pyridine-3-carboxamide

C26H20Cl3F7N4O2 — CID 175552701

IUPAC2-chloro-N-cyclopropyl-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]-N-[2-(oxetan-2-yl)ethyl]pyridine-3-carboxamide
SMILESO=C(c1cc(-c2cnn(-c3c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3Cl)c2)cnc1Cl)N(CCC1CCO1)C1CC1
InChIInChI=1S/C26H20Cl3F7N4O2/c27-19-8-15(24(30,25(31,32)33)26(34,35)36)9-20(28)21(19)40-12-14(11-38-40)13-7-18(22(29)37-10-13)23(41)39(16-1-2-16)5-3-17-4-6-42-17/h7-12,16-17H,1-6H2
InChIKeyKMWNXKUAHGUPFP-UHFFFAOYSA-N
MW659.82 g/mol
LogP7.97
Rot. Bonds8

About 2-chloro-N-cyclopropyl-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]-N-[2-(oxetan-2-yl)ethyl]pyridine-3-carboxamide

2-chloro-N-cyclopropyl-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]-N-[2-(oxetan-2-yl)ethyl]pyridine-3-carboxamide (PubChem CID 175552701) has the molecular formula C26H20Cl3F7N4O2 and a molecular weight of 659.82 g/mol. Its IUPAC name is 2-chloro-N-cyclopropyl-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]-N-[2-(oxetan-2-yl)ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-cyclopropyl-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]-N-[2-(oxetan-2-yl)ethyl]pyridine-3-carboxamide
PubChem CID175552701
Molecular FormulaC26H20Cl3F7N4O2
Molecular Weight659.82 g/mol
Exact Mass658.05
IUPAC Name2-chloro-N-cyclopropyl-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]-N-[2-(oxetan-2-yl)ethyl]pyridine-3-carboxamide
SMILESO=C(c1cc(-c2cnn(-c3c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3Cl)c2)cnc1Cl)N(CCC1CCO1)C1CC1
InChIInChI=1S/C26H20Cl3F7N4O2/c27-19-8-15(24(30,25(31,32)33)26(34,35)36)9-20(28)21(19)40-12-14(11-38-40)13-7-18(22(29)37-10-13)23(41)39(16-1-2-16)5-3-17-4-6-42-17/h7-12,16-17H,1-6H2
InChIKeyKMWNXKUAHGUPFP-UHFFFAOYSA-N
XLogP7.97
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.82
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-chloro-N-cyclopropyl-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]-N-[2-(oxetan-2-yl)ethyl]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-cyclopropyl-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]-N-[2-(oxetan-2-yl)ethyl]pyridine-3-carboxamide (CID 175552701) is 2-chloro-N-cyclopropyl-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]-N-[2-(oxetan-2-yl)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-cyclopropyl-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]-N-[2-(oxetan-2-yl)ethyl]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-cyclopropyl-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]-N-[2-(oxetan-2-yl)ethyl]pyridine-3-carboxamide is O=C(c1cc(-c2cnn(-c3c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3Cl)c2)cnc1Cl)N(CCC1CCO1)C1CC1.
What is the InChIKey of 2-chloro-N-cyclopropyl-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]-N-[2-(oxetan-2-yl)ethyl]pyridine-3-carboxamide?
The InChIKey is KMWNXKUAHGUPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl3F7N4O2/c27-19-8-15(24(30,25(31,32)33)26(34,35)36)9-20(28)21(19)40-12-14(11-38-40)13-7-18(22(29)37-10-13)23(41)39(16-1-2-16)5-3-17-4-6-42-17/h7-12,16-17H,1-6H2.
What are the key properties of 2-chloro-N-cyclopropyl-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]-N-[2-(oxetan-2-yl)ethyl]pyridine-3-carboxamide?
2-chloro-N-cyclopropyl-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]-N-[2-(oxetan-2-yl)ethyl]pyridine-3-carboxamide has a molecular weight of 659.82 g/mol, XLogP of 7.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-cyclopropyl-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]-N-[2-(oxetan-2-yl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 175552701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).