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

C24H27F2N5O3 — CID 91668812

IUPACN-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-methyl-1H-pyrazole-4-carboxamide
SMILESCc1[nH]ncc1C(=O)N[C@@H](C)c1ccc(OC2CCN(c3ccnc(OCC(F)F)c3)C2)cc1
InChIInChI=1S/C24H27F2N5O3/c1-15(29-24(32)21-12-28-30-16(21)2)17-3-5-19(6-4-17)34-20-8-10-31(13-20)18-7-9-27-23(11-18)33-14-22(25)26/h3-7,9,11-12,15,20,22H,8,10,13-14H2,1-2H3,(H,28,30)(H,29,32)/t15-,20?/m0/s1
InChIKeyBDCIUQYZFLZAIN-OOJLDXBWSA-N
MW471.51 g/mol
LogP3.91
Rot. Bonds9

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

N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-methyl-1H-pyrazole-4-carboxamide (PubChem CID 91668812) has the molecular formula C24H27F2N5O3 and a molecular weight of 471.51 g/mol. Its IUPAC name is N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-methyl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-methyl-1H-pyrazole-4-carboxamide
PubChem CID91668812
Molecular FormulaC24H27F2N5O3
Molecular Weight471.51 g/mol
Exact Mass471.21
IUPAC NameN-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-methyl-1H-pyrazole-4-carboxamide
SMILESCc1[nH]ncc1C(=O)N[C@@H](C)c1ccc(OC2CCN(c3ccnc(OCC(F)F)c3)C2)cc1
InChIInChI=1S/C24H27F2N5O3/c1-15(29-24(32)21-12-28-30-16(21)2)17-3-5-19(6-4-17)34-20-8-10-31(13-20)18-7-9-27-23(11-18)33-14-22(25)26/h3-7,9,11-12,15,20,22H,8,10,13-14H2,1-2H3,(H,28,30)(H,29,32)/t15-,20?/m0/s1
InChIKeyBDCIUQYZFLZAIN-OOJLDXBWSA-N
XLogP3.91
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 53.91
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]-5-methyl-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-methyl-1H-pyrazole-4-carboxamide (CID 91668812) is N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-methyl-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]-5-methyl-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-methyl-1H-pyrazole-4-carboxamide is Cc1[nH]ncc1C(=O)N[C@@H](C)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]-5-methyl-1H-pyrazole-4-carboxamide?
The InChIKey is BDCIUQYZFLZAIN-OOJLDXBWSA-N. The full InChI is InChI=1S/C24H27F2N5O3/c1-15(29-24(32)21-12-28-30-16(21)2)17-3-5-19(6-4-17)34-20-8-10-31(13-20)18-7-9-27-23(11-18)33-14-22(25)26/h3-7,9,11-12,15,20,22H,8,10,13-14H2,1-2H3,(H,28,30)(H,29,32)/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]-5-methyl-1H-pyrazole-4-carboxamide?
N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-methyl-1H-pyrazole-4-carboxamide has a molecular weight of 471.51 g/mol, XLogP of 3.91, 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]-5-methyl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 91668812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).