N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide

C23H25F2N5O3 — CID 91668813

IUPACN-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide
SMILESC[C@H](NC(=O)c1cn[nH]c1)c1ccc(OC2CCN(c3ccnc(OCC(F)F)c3)C2)cc1
InChIInChI=1S/C23H25F2N5O3/c1-15(29-23(31)17-11-27-28-12-17)16-2-4-19(5-3-16)33-20-7-9-30(13-20)18-6-8-26-22(10-18)32-14-21(24)25/h2-6,8,10-12,15,20-21H,7,9,13-14H2,1H3,(H,27,28)(H,29,31)/t15-,20?/m0/s1
InChIKeyMWUQXYFSBBDRSH-OOJLDXBWSA-N
MW457.48 g/mol
LogP3.60
Rot. Bonds9

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

N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide (PubChem CID 91668813) has the molecular formula C23H25F2N5O3 and a molecular weight of 457.48 g/mol. Its IUPAC name is N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide
PubChem CID91668813
Molecular FormulaC23H25F2N5O3
Molecular Weight457.48 g/mol
Exact Mass457.19
IUPAC NameN-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide
SMILESC[C@H](NC(=O)c1cn[nH]c1)c1ccc(OC2CCN(c3ccnc(OCC(F)F)c3)C2)cc1
InChIInChI=1S/C23H25F2N5O3/c1-15(29-23(31)17-11-27-28-12-17)16-2-4-19(5-3-16)33-20-7-9-30(13-20)18-6-8-26-22(10-18)32-14-21(24)25/h2-6,8,10-12,15,20-21H,7,9,13-14H2,1H3,(H,27,28)(H,29,31)/t15-,20?/m0/s1
InChIKeyMWUQXYFSBBDRSH-OOJLDXBWSA-N
XLogP3.60
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide (CID 91668813) is N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide is C[C@H](NC(=O)c1cn[nH]c1)c1ccc(OC2CCN(c3ccnc(OCC(F)F)c3)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide?
The InChIKey is MWUQXYFSBBDRSH-OOJLDXBWSA-N. The full InChI is InChI=1S/C23H25F2N5O3/c1-15(29-23(31)17-11-27-28-12-17)16-2-4-19(5-3-16)33-20-7-9-30(13-20)18-6-8-26-22(10-18)32-14-21(24)25/h2-6,8,10-12,15,20-21H,7,9,13-14H2,1H3,(H,27,28)(H,29,31)/t15-,20?/m0/s1.
What are the key properties of N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide?
N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide has a molecular weight of 457.48 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 91668813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).