N-[6-chloro-4-(1-cyclopropyl-1-hydroxypropyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide

C23H21ClF3N5O2 — CID 118072374

IUPACN-[6-chloro-4-(1-cyclopropyl-1-hydroxypropyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide
SMILESCCC(O)(c1cc(Cl)ncc1NC(=O)c1ccnc(Nc2ccc(C(F)(F)F)cn2)c1)C1CC1
InChIInChI=1S/C23H21ClF3N5O2/c1-2-22(34,14-3-4-14)16-10-18(24)29-12-17(16)31-21(33)13-7-8-28-20(9-13)32-19-6-5-15(11-30-19)23(25,26)27/h5-12,14,34H,2-4H2,1H3,(H,31,33)(H,28,30,32)
InChIKeyBXGAOXNTJIKEDK-UHFFFAOYSA-N
MW491.90 g/mol
LogP5.55
Rot. Bonds7

About N-[6-chloro-4-(1-cyclopropyl-1-hydroxypropyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide

N-[6-chloro-4-(1-cyclopropyl-1-hydroxypropyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide (PubChem CID 118072374) has the molecular formula C23H21ClF3N5O2 and a molecular weight of 491.90 g/mol. Its IUPAC name is N-[6-chloro-4-(1-cyclopropyl-1-hydroxypropyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[6-chloro-4-(1-cyclopropyl-1-hydroxypropyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide
PubChem CID118072374
Molecular FormulaC23H21ClF3N5O2
Molecular Weight491.90 g/mol
Exact Mass491.13
IUPAC NameN-[6-chloro-4-(1-cyclopropyl-1-hydroxypropyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide
SMILESCCC(O)(c1cc(Cl)ncc1NC(=O)c1ccnc(Nc2ccc(C(F)(F)F)cn2)c1)C1CC1
InChIInChI=1S/C23H21ClF3N5O2/c1-2-22(34,14-3-4-14)16-10-18(24)29-12-17(16)31-21(33)13-7-8-28-20(9-13)32-19-6-5-15(11-30-19)23(25,26)27/h5-12,14,34H,2-4H2,1H3,(H,31,33)(H,28,30,32)
InChIKeyBXGAOXNTJIKEDK-UHFFFAOYSA-N
XLogP5.55
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.90
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 N-[6-chloro-4-(1-cyclopropyl-1-hydroxypropyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide?
The IUPAC name of N-[6-chloro-4-(1-cyclopropyl-1-hydroxypropyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide (CID 118072374) is N-[6-chloro-4-(1-cyclopropyl-1-hydroxypropyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide.
What is the SMILES notation for N-[6-chloro-4-(1-cyclopropyl-1-hydroxypropyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide?
The canonical SMILES for N-[6-chloro-4-(1-cyclopropyl-1-hydroxypropyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide is CCC(O)(c1cc(Cl)ncc1NC(=O)c1ccnc(Nc2ccc(C(F)(F)F)cn2)c1)C1CC1.
What is the InChIKey of N-[6-chloro-4-(1-cyclopropyl-1-hydroxypropyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide?
The InChIKey is BXGAOXNTJIKEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N5O2/c1-2-22(34,14-3-4-14)16-10-18(24)29-12-17(16)31-21(33)13-7-8-28-20(9-13)32-19-6-5-15(11-30-19)23(25,26)27/h5-12,14,34H,2-4H2,1H3,(H,31,33)(H,28,30,32).
What are the key properties of N-[6-chloro-4-(1-cyclopropyl-1-hydroxypropyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide?
N-[6-chloro-4-(1-cyclopropyl-1-hydroxypropyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide has a molecular weight of 491.90 g/mol, XLogP of 5.55, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-4-(1-cyclopropyl-1-hydroxypropyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide is sourced from PubChem (CID 118072374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).