N-[5-(1-cyclopropyl-1-hydroxyethyl)-1-methylpyrazol-4-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide

C21H21F3N6O2 — CID 118064981

IUPACN-[5-(1-cyclopropyl-1-hydroxyethyl)-1-methylpyrazol-4-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide
SMILESCn1ncc(NC(=O)c2ccnc(Nc3ccc(C(F)(F)F)cn3)c2)c1C(C)(O)C1CC1
InChIInChI=1S/C21H21F3N6O2/c1-20(32,13-3-4-13)18-15(11-27-30(18)2)28-19(31)12-7-8-25-17(9-12)29-16-6-5-14(10-26-16)21(22,23)24/h5-11,13,32H,3-4H2,1-2H3,(H,28,31)(H,25,26,29)
InChIKeyQLPSMMQRZGOGLQ-UHFFFAOYSA-N
MW446.43 g/mol
LogP3.84
Rot. Bonds6

About N-[5-(1-cyclopropyl-1-hydroxyethyl)-1-methylpyrazol-4-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide

N-[5-(1-cyclopropyl-1-hydroxyethyl)-1-methylpyrazol-4-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide (PubChem CID 118064981) has the molecular formula C21H21F3N6O2 and a molecular weight of 446.43 g/mol. Its IUPAC name is N-[5-(1-cyclopropyl-1-hydroxyethyl)-1-methylpyrazol-4-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[5-(1-cyclopropyl-1-hydroxyethyl)-1-methylpyrazol-4-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide
PubChem CID118064981
Molecular FormulaC21H21F3N6O2
Molecular Weight446.43 g/mol
Exact Mass446.17
IUPAC NameN-[5-(1-cyclopropyl-1-hydroxyethyl)-1-methylpyrazol-4-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide
SMILESCn1ncc(NC(=O)c2ccnc(Nc3ccc(C(F)(F)F)cn3)c2)c1C(C)(O)C1CC1
InChIInChI=1S/C21H21F3N6O2/c1-20(32,13-3-4-13)18-15(11-27-30(18)2)28-19(31)12-7-8-25-17(9-12)29-16-6-5-14(10-26-16)21(22,23)24/h5-11,13,32H,3-4H2,1-2H3,(H,28,31)(H,25,26,29)
InChIKeyQLPSMMQRZGOGLQ-UHFFFAOYSA-N
XLogP3.84
TPSA104.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1-cyclopropyl-1-hydroxyethyl)-1-methylpyrazol-4-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide?
The IUPAC name of N-[5-(1-cyclopropyl-1-hydroxyethyl)-1-methylpyrazol-4-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide (CID 118064981) is N-[5-(1-cyclopropyl-1-hydroxyethyl)-1-methylpyrazol-4-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide.
What is the SMILES notation for N-[5-(1-cyclopropyl-1-hydroxyethyl)-1-methylpyrazol-4-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide?
The canonical SMILES for N-[5-(1-cyclopropyl-1-hydroxyethyl)-1-methylpyrazol-4-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide is Cn1ncc(NC(=O)c2ccnc(Nc3ccc(C(F)(F)F)cn3)c2)c1C(C)(O)C1CC1.
What is the InChIKey of N-[5-(1-cyclopropyl-1-hydroxyethyl)-1-methylpyrazol-4-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide?
The InChIKey is QLPSMMQRZGOGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O2/c1-20(32,13-3-4-13)18-15(11-27-30(18)2)28-19(31)12-7-8-25-17(9-12)29-16-6-5-14(10-26-16)21(22,23)24/h5-11,13,32H,3-4H2,1-2H3,(H,28,31)(H,25,26,29).
What are the key properties of N-[5-(1-cyclopropyl-1-hydroxyethyl)-1-methylpyrazol-4-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide?
N-[5-(1-cyclopropyl-1-hydroxyethyl)-1-methylpyrazol-4-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide has a molecular weight of 446.43 g/mol, XLogP of 3.84, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1-cyclopropyl-1-hydroxyethyl)-1-methylpyrazol-4-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide is sourced from PubChem (CID 118064981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).