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

C23H25F2N5O4 — CID 91668817

IUPAC2-amino-N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-oxazole-5-carboxamide
SMILESC[C@H](NC(=O)c1cnc(N)o1)c1ccc(OC2CCN(c3ccnc(OCC(F)F)c3)C2)cc1
InChIInChI=1S/C23H25F2N5O4/c1-14(29-22(31)19-11-28-23(26)34-19)15-2-4-17(5-3-15)33-18-7-9-30(12-18)16-6-8-27-21(10-16)32-13-20(24)25/h2-6,8,10-11,14,18,20H,7,9,12-13H2,1H3,(H2,26,28)(H,29,31)/t14-,18?/m0/s1
InChIKeyBQKMMLXWOXETAT-PIVQAISJSA-N
MW473.48 g/mol
LogP3.44
Rot. Bonds9

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

2-amino-N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-oxazole-5-carboxamide (PubChem CID 91668817) has the molecular formula C23H25F2N5O4 and a molecular weight of 473.48 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-oxazole-5-carboxamide
PubChem CID91668817
Molecular FormulaC23H25F2N5O4
Molecular Weight473.48 g/mol
Exact Mass473.19
IUPAC Name2-amino-N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-oxazole-5-carboxamide
SMILESC[C@H](NC(=O)c1cnc(N)o1)c1ccc(OC2CCN(c3ccnc(OCC(F)F)c3)C2)cc1
InChIInChI=1S/C23H25F2N5O4/c1-14(29-22(31)19-11-28-23(26)34-19)15-2-4-17(5-3-15)33-18-7-9-30(12-18)16-6-8-27-21(10-16)32-13-20(24)25/h2-6,8,10-11,14,18,20H,7,9,12-13H2,1H3,(H2,26,28)(H,29,31)/t14-,18?/m0/s1
InChIKeyBQKMMLXWOXETAT-PIVQAISJSA-N
XLogP3.44
TPSA115.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 91668809
N-[(1S)-1-[4-[(3R)-1-[2-(2-methylpropoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91668892
N-[1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]pyrimidine-5-carboxamide
CID 123846169
N-[(1S)-1-[4-[(3R)-1-[2-(cyclobutylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91668903
N-[(1S)-1-[4-[(3R)-1-[2-(pyridin-2-ylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91668918
N-[(1S)-1-[4-[1-(2-pyridin-3-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 90315523
N-[(1S)-1-[4-[(3R)-1-[2-[(3R)-oxolan-3-yl]oxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91668899
N-[(1S)-1-[4-[(3R)-1-[2-(2,3-dihydro-1H-inden-2-yloxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91668902
1-cyano-N-[(1S)-1-[4-[(3R)-1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]cyclopropane-1-carboxamide
CID 163902676
tert-butyl N-[(1S)-1-[4-[(3R)-1-(2-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate
CID 90315443
(3S)-3-[4-[(3R)-1-(2-cyclobutyloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]butanamide
CID 140648530
2-amino-N-[1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]propyl]-1,3-oxazole-5-carboxamide
CID 123687631

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-oxazole-5-carboxamide?
The IUPAC name of 2-amino-N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-oxazole-5-carboxamide (CID 91668817) is 2-amino-N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-oxazole-5-carboxamide.
What is the SMILES notation for 2-amino-N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-oxazole-5-carboxamide?
The canonical SMILES for 2-amino-N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-oxazole-5-carboxamide is C[C@H](NC(=O)c1cnc(N)o1)c1ccc(OC2CCN(c3ccnc(OCC(F)F)c3)C2)cc1.
What is the InChIKey of 2-amino-N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-oxazole-5-carboxamide?
The InChIKey is BQKMMLXWOXETAT-PIVQAISJSA-N. The full InChI is InChI=1S/C23H25F2N5O4/c1-14(29-22(31)19-11-28-23(26)34-19)15-2-4-17(5-3-15)33-18-7-9-30(12-18)16-6-8-27-21(10-16)32-13-20(24)25/h2-6,8,10-11,14,18,20H,7,9,12-13H2,1H3,(H2,26,28)(H,29,31)/t14-,18?/m0/s1.
What are the key properties of 2-amino-N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-oxazole-5-carboxamide?
2-amino-N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-oxazole-5-carboxamide has a molecular weight of 473.48 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 91668817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).