2-chloro-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridin-4-amine

C20H24ClF2N5 — CID 175857976

IUPAC2-chloro-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridin-4-amine
SMILESCN(C)CC1CCC(Nc2cc(Cl)ncc2C#Cc2cnn(C(F)F)c2)CC1
InChIInChI=1S/C20H24ClF2N5/c1-27(2)12-14-4-7-17(8-5-14)26-18-9-19(21)24-11-16(18)6-3-15-10-25-28(13-15)20(22)23/h9-11,13-14,17,20H,4-5,7-8,12H2,1-2H3,(H,24,26)
InChIKeyPZLDPYXIYXMFRN-UHFFFAOYSA-N
MW407.90 g/mol
LogP4.26
Rot. Bonds5

About 2-chloro-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridin-4-amine

2-chloro-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridin-4-amine (PubChem CID 175857976) has the molecular formula C20H24ClF2N5 and a molecular weight of 407.90 g/mol. Its IUPAC name is 2-chloro-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridin-4-amine.

Molecular Properties

Compound Name2-chloro-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridin-4-amine
PubChem CID175857976
Molecular FormulaC20H24ClF2N5
Molecular Weight407.90 g/mol
Exact Mass407.17
IUPAC Name2-chloro-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridin-4-amine
SMILESCN(C)CC1CCC(Nc2cc(Cl)ncc2C#Cc2cnn(C(F)F)c2)CC1
InChIInChI=1S/C20H24ClF2N5/c1-27(2)12-14-4-7-17(8-5-14)26-18-9-19(21)24-11-16(18)6-3-15-10-25-28(13-15)20(22)23/h9-11,13-14,17,20H,4-5,7-8,12H2,1-2H3,(H,24,26)
InChIKeyPZLDPYXIYXMFRN-UHFFFAOYSA-N
XLogP4.26
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridin-4-amine?
The IUPAC name of 2-chloro-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridin-4-amine (CID 175857976) is 2-chloro-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridin-4-amine.
What is the SMILES notation for 2-chloro-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridin-4-amine?
The canonical SMILES for 2-chloro-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridin-4-amine is CN(C)CC1CCC(Nc2cc(Cl)ncc2C#Cc2cnn(C(F)F)c2)CC1.
What is the InChIKey of 2-chloro-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridin-4-amine?
The InChIKey is PZLDPYXIYXMFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClF2N5/c1-27(2)12-14-4-7-17(8-5-14)26-18-9-19(21)24-11-16(18)6-3-15-10-25-28(13-15)20(22)23/h9-11,13-14,17,20H,4-5,7-8,12H2,1-2H3,(H,24,26).
What are the key properties of 2-chloro-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridin-4-amine?
2-chloro-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridin-4-amine has a molecular weight of 407.90 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridin-4-amine is sourced from PubChem (CID 175857976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).