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

C24H27F2N5O3 — CID 91668816

IUPACN-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide
SMILESC[C@H](NC(=O)c1cnn(C)c1)c1ccc(OC2CCN(c3ccnc(OCC(F)F)c3)C2)cc1
InChIInChI=1S/C24H27F2N5O3/c1-16(29-24(32)18-12-28-30(2)13-18)17-3-5-20(6-4-17)34-21-8-10-31(14-21)19-7-9-27-23(11-19)33-15-22(25)26/h3-7,9,11-13,16,21-22H,8,10,14-15H2,1-2H3,(H,29,32)/t16-,21?/m0/s1
InChIKeyWFIJKBYDPZMLQR-BJQOMGFOSA-N
MW471.51 g/mol
LogP3.61
Rot. Bonds9

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

N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide (PubChem CID 91668816) 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]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide
PubChem CID91668816
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]-1-methylpyrazole-4-carboxamide
SMILESC[C@H](NC(=O)c1cnn(C)c1)c1ccc(OC2CCN(c3ccnc(OCC(F)F)c3)C2)cc1
InChIInChI=1S/C24H27F2N5O3/c1-16(29-24(32)18-12-28-30(2)13-18)17-3-5-20(6-4-17)34-21-8-10-31(14-21)19-7-9-27-23(11-19)33-15-22(25)26/h3-7,9,11-13,16,21-22H,8,10,14-15H2,1-2H3,(H,29,32)/t16-,21?/m0/s1
InChIKeyWFIJKBYDPZMLQR-BJQOMGFOSA-N
XLogP3.61
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide (CID 91668816) is N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide is C[C@H](NC(=O)c1cnn(C)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]-1-methylpyrazole-4-carboxamide?
The InChIKey is WFIJKBYDPZMLQR-BJQOMGFOSA-N. The full InChI is InChI=1S/C24H27F2N5O3/c1-16(29-24(32)18-12-28-30(2)13-18)17-3-5-20(6-4-17)34-21-8-10-31(14-21)19-7-9-27-23(11-19)33-15-22(25)26/h3-7,9,11-13,16,21-22H,8,10,14-15H2,1-2H3,(H,29,32)/t16-,21?/m0/s1.
What are the key properties of N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide?
N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 471.51 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 7 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]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 91668816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).