1-methyl-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]pyrazole-4-carboxamide

C23H24F3N5O2 — CID 91668757

IUPAC1-methyl-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]pyrazole-4-carboxamide
SMILESC[C@H](NC(=O)c1cnn(C)c1)c1ccc(OC2CCN(c3cccc(C(F)(F)F)n3)C2)cc1
InChIInChI=1S/C23H24F3N5O2/c1-15(28-22(32)17-12-27-30(2)13-17)16-6-8-18(9-7-16)33-19-10-11-31(14-19)21-5-3-4-20(29-21)23(24,25)26/h3-9,12-13,15,19H,10-11,14H2,1-2H3,(H,28,32)/t15-,19?/m0/s1
InChIKeyYHXHPWDTNSLCMD-FUKCDUGKSA-N
MW459.47 g/mol
LogP3.98
Rot. Bonds6

About 1-methyl-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]pyrazole-4-carboxamide

1-methyl-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]pyrazole-4-carboxamide (PubChem CID 91668757) has the molecular formula C23H24F3N5O2 and a molecular weight of 459.47 g/mol. Its IUPAC name is 1-methyl-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]pyrazole-4-carboxamide
PubChem CID91668757
Molecular FormulaC23H24F3N5O2
Molecular Weight459.47 g/mol
Exact Mass459.19
IUPAC Name1-methyl-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]pyrazole-4-carboxamide
SMILESC[C@H](NC(=O)c1cnn(C)c1)c1ccc(OC2CCN(c3cccc(C(F)(F)F)n3)C2)cc1
InChIInChI=1S/C23H24F3N5O2/c1-15(28-22(32)17-12-27-30(2)13-17)16-6-8-18(9-7-16)33-19-10-11-31(14-19)21-5-3-4-20(29-21)23(24,25)26/h3-9,12-13,15,19H,10-11,14H2,1-2H3,(H,28,32)/t15-,19?/m0/s1
InChIKeyYHXHPWDTNSLCMD-FUKCDUGKSA-N
XLogP3.98
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]pyrazole-4-carboxamide?
The IUPAC name of 1-methyl-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]pyrazole-4-carboxamide (CID 91668757) is 1-methyl-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-methyl-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-methyl-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]pyrazole-4-carboxamide is C[C@H](NC(=O)c1cnn(C)c1)c1ccc(OC2CCN(c3cccc(C(F)(F)F)n3)C2)cc1.
What is the InChIKey of 1-methyl-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]pyrazole-4-carboxamide?
The InChIKey is YHXHPWDTNSLCMD-FUKCDUGKSA-N. The full InChI is InChI=1S/C23H24F3N5O2/c1-15(28-22(32)17-12-27-30(2)13-17)16-6-8-18(9-7-16)33-19-10-11-31(14-19)21-5-3-4-20(29-21)23(24,25)26/h3-9,12-13,15,19H,10-11,14H2,1-2H3,(H,28,32)/t15-,19?/m0/s1.
What are the key properties of 1-methyl-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]pyrazole-4-carboxamide?
1-methyl-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]pyrazole-4-carboxamide has a molecular weight of 459.47 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 91668757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).