N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-5-carboxamide

C22H22F3N5O2 — CID 91668781

IUPACN-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-5-carboxamide
SMILESC[C@H](NC(=O)c1ccn[nH]1)c1ccc(OC2CCN(c3cccc(C(F)(F)F)n3)C2)cc1
InChIInChI=1S/C22H22F3N5O2/c1-14(27-21(31)18-9-11-26-29-18)15-5-7-16(8-6-15)32-17-10-12-30(13-17)20-4-2-3-19(28-20)22(23,24)25/h2-9,11,14,17H,10,12-13H2,1H3,(H,26,29)(H,27,31)/t14-,17?/m0/s1
InChIKeyZCRISYWMFJZIRW-MBIQTGHCSA-N
MW445.45 g/mol
LogP3.97
Rot. Bonds6

About N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-5-carboxamide

N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-5-carboxamide (PubChem CID 91668781) has the molecular formula C22H22F3N5O2 and a molecular weight of 445.45 g/mol. Its IUPAC name is N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-5-carboxamide
PubChem CID91668781
Molecular FormulaC22H22F3N5O2
Molecular Weight445.45 g/mol
Exact Mass445.17
IUPAC NameN-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-5-carboxamide
SMILESC[C@H](NC(=O)c1ccn[nH]1)c1ccc(OC2CCN(c3cccc(C(F)(F)F)n3)C2)cc1
InChIInChI=1S/C22H22F3N5O2/c1-14(27-21(31)18-9-11-26-29-18)15-5-7-16(8-6-15)32-17-10-12-30(13-17)20-4-2-3-19(28-20)22(23,24)25/h2-9,11,14,17H,10,12-13H2,1H3,(H,26,29)(H,27,31)/t14-,17?/m0/s1
InChIKeyZCRISYWMFJZIRW-MBIQTGHCSA-N
XLogP3.97
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Pyrazole scaffold, 16
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CID 89908344
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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-5-carboxamide (CID 91668781) is N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-5-carboxamide is C[C@H](NC(=O)c1ccn[nH]1)c1ccc(OC2CCN(c3cccc(C(F)(F)F)n3)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-5-carboxamide?
The InChIKey is ZCRISYWMFJZIRW-MBIQTGHCSA-N. The full InChI is InChI=1S/C22H22F3N5O2/c1-14(27-21(31)18-9-11-26-29-18)15-5-7-16(8-6-15)32-17-10-12-30(13-17)20-4-2-3-19(28-20)22(23,24)25/h2-9,11,14,17H,10,12-13H2,1H3,(H,26,29)(H,27,31)/t14-,17?/m0/s1.
What are the key properties of N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-5-carboxamide?
N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-5-carboxamide has a molecular weight of 445.45 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 91668781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).