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

C24H25F2N5O3 — CID 91668831

IUPACN-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]pyrimidine-5-carboxamide
SMILESC[C@H](NC(=O)c1cncnc1)c1ccc(OC2CCN(c3ccnc(OCC(F)F)c3)C2)cc1
InChIInChI=1S/C24H25F2N5O3/c1-16(30-24(32)18-11-27-15-28-12-18)17-2-4-20(5-3-17)34-21-7-9-31(13-21)19-6-8-29-23(10-19)33-14-22(25)26/h2-6,8,10-12,15-16,21-22H,7,9,13-14H2,1H3,(H,30,32)/t16-,21?/m0/s1
InChIKeyDWBCYXRRBGKPHO-BJQOMGFOSA-N
MW469.49 g/mol
LogP3.66
Rot. Bonds9

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

N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]pyrimidine-5-carboxamide (PubChem CID 91668831) has the molecular formula C24H25F2N5O3 and a molecular weight of 469.49 g/mol. Its IUPAC name is N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]pyrimidine-5-carboxamide
PubChem CID91668831
Molecular FormulaC24H25F2N5O3
Molecular Weight469.49 g/mol
Exact Mass469.19
IUPAC NameN-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]pyrimidine-5-carboxamide
SMILESC[C@H](NC(=O)c1cncnc1)c1ccc(OC2CCN(c3ccnc(OCC(F)F)c3)C2)cc1
InChIInChI=1S/C24H25F2N5O3/c1-16(30-24(32)18-11-27-15-28-12-18)17-2-4-20(5-3-17)34-21-7-9-31(13-21)19-6-8-29-23(10-19)33-14-22(25)26/h2-6,8,10-12,15-16,21-22H,7,9,13-14H2,1H3,(H,30,32)/t16-,21?/m0/s1
InChIKeyDWBCYXRRBGKPHO-BJQOMGFOSA-N
XLogP3.66
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 53.66
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]pyrimidine-5-carboxamide?
The IUPAC name of N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]pyrimidine-5-carboxamide (CID 91668831) is N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]pyrimidine-5-carboxamide is C[C@H](NC(=O)c1cncnc1)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]pyrimidine-5-carboxamide?
The InChIKey is DWBCYXRRBGKPHO-BJQOMGFOSA-N. The full InChI is InChI=1S/C24H25F2N5O3/c1-16(30-24(32)18-11-27-15-28-12-18)17-2-4-20(5-3-17)34-21-7-9-31(13-21)19-6-8-29-23(10-19)33-14-22(25)26/h2-6,8,10-12,15-16,21-22H,7,9,13-14H2,1H3,(H,30,32)/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]pyrimidine-5-carboxamide?
N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]pyrimidine-5-carboxamide has a molecular weight of 469.49 g/mol, XLogP of 3.66, 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]pyrimidine-5-carboxamide is sourced from PubChem (CID 91668831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).