N-[5-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)-3-pyridinyl]-6-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazol-4-yl]pyridine-2-carboxamide

C27H28F6N6O2 — CID 165129858

IUPACN-[5-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)-3-pyridinyl]-6-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazol-4-yl]pyridine-2-carboxamide
SMILESCC(C)(O)[C@@H]1CCN(c2cnc(C(F)(F)F)c(NC(=O)c3cccc(-c4cnn(CC5(C(F)(F)F)CC5)c4)n3)c2)C1
InChIInChI=1S/C27H28F6N6O2/c1-24(2,41)17-6-9-38(14-17)18-10-21(22(34-12-18)26(28,29)30)37-23(40)20-5-3-4-19(36-20)16-11-35-39(13-16)15-25(7-8-25)27(31,32)33/h3-5,10-13,17,41H,6-9,14-15H2,1-2H3,(H,37,40)/t17-/m1/s1
InChIKeyRDHCLVFMADHPEQ-QGZVFWFLSA-N
MW582.55 g/mol
LogP5.55
Rot. Bonds7

About N-[5-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)-3-pyridinyl]-6-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazol-4-yl]pyridine-2-carboxamide

N-[5-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)-3-pyridinyl]-6-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazol-4-yl]pyridine-2-carboxamide (PubChem CID 165129858) has the molecular formula C27H28F6N6O2 and a molecular weight of 582.55 g/mol. Its IUPAC name is N-[5-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)-3-pyridinyl]-6-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazol-4-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[5-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)-3-pyridinyl]-6-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazol-4-yl]pyridine-2-carboxamide
PubChem CID165129858
Molecular FormulaC27H28F6N6O2
Molecular Weight582.55 g/mol
Exact Mass582.22
IUPAC NameN-[5-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)-3-pyridinyl]-6-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazol-4-yl]pyridine-2-carboxamide
SMILESCC(C)(O)[C@@H]1CCN(c2cnc(C(F)(F)F)c(NC(=O)c3cccc(-c4cnn(CC5(C(F)(F)F)CC5)c4)n3)c2)C1
InChIInChI=1S/C27H28F6N6O2/c1-24(2,41)17-6-9-38(14-17)18-10-21(22(34-12-18)26(28,29)30)37-23(40)20-5-3-4-19(36-20)16-11-35-39(13-16)15-25(7-8-25)27(31,32)33/h3-5,10-13,17,41H,6-9,14-15H2,1-2H3,(H,37,40)/t17-/m1/s1
InChIKeyRDHCLVFMADHPEQ-QGZVFWFLSA-N
XLogP5.55
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.55
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)-3-pyridinyl]-6-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazol-4-yl]pyridine-2-carboxamide?
The IUPAC name of N-[5-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)-3-pyridinyl]-6-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazol-4-yl]pyridine-2-carboxamide (CID 165129858) is N-[5-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)-3-pyridinyl]-6-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazol-4-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[5-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)-3-pyridinyl]-6-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazol-4-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[5-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)-3-pyridinyl]-6-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazol-4-yl]pyridine-2-carboxamide is CC(C)(O)[C@@H]1CCN(c2cnc(C(F)(F)F)c(NC(=O)c3cccc(-c4cnn(CC5(C(F)(F)F)CC5)c4)n3)c2)C1.
What is the InChIKey of N-[5-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)-3-pyridinyl]-6-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazol-4-yl]pyridine-2-carboxamide?
The InChIKey is RDHCLVFMADHPEQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H28F6N6O2/c1-24(2,41)17-6-9-38(14-17)18-10-21(22(34-12-18)26(28,29)30)37-23(40)20-5-3-4-19(36-20)16-11-35-39(13-16)15-25(7-8-25)27(31,32)33/h3-5,10-13,17,41H,6-9,14-15H2,1-2H3,(H,37,40)/t17-/m1/s1.
What are the key properties of N-[5-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)-3-pyridinyl]-6-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazol-4-yl]pyridine-2-carboxamide?
N-[5-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)-3-pyridinyl]-6-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazol-4-yl]pyridine-2-carboxamide has a molecular weight of 582.55 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)-3-pyridinyl]-6-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazol-4-yl]pyridine-2-carboxamide is sourced from PubChem (CID 165129858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).