N-[(1S)-1-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-methyl-1,2-oxazole-4-carboxamide

C25H28FN5O4 — CID 91824877

IUPACN-[(1S)-1-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1oncc1C(=O)N[C@@H](C)c1ccc(OC2CCN(c3ncnc(OCC4CC4)c3F)C2)cc1
InChIInChI=1S/C25H28FN5O4/c1-15(30-24(32)21-11-29-35-16(21)2)18-5-7-19(8-6-18)34-20-9-10-31(12-20)23-22(26)25(28-14-27-23)33-13-17-3-4-17/h5-8,11,14-15,17,20H,3-4,9-10,12-13H2,1-2H3,(H,30,32)/t15-,20?/m0/s1
InChIKeyPZEYTBINZSVQIU-OOJLDXBWSA-N
MW481.53 g/mol
LogP3.85
Rot. Bonds9

About N-[(1S)-1-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-methyl-1,2-oxazole-4-carboxamide

N-[(1S)-1-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 91824877) has the molecular formula C25H28FN5O4 and a molecular weight of 481.53 g/mol. Its IUPAC name is N-[(1S)-1-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID91824877
Molecular FormulaC25H28FN5O4
Molecular Weight481.53 g/mol
Exact Mass481.21
IUPAC NameN-[(1S)-1-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1oncc1C(=O)N[C@@H](C)c1ccc(OC2CCN(c3ncnc(OCC4CC4)c3F)C2)cc1
InChIInChI=1S/C25H28FN5O4/c1-15(30-24(32)21-11-29-35-16(21)2)18-5-7-19(8-6-18)34-20-9-10-31(12-20)23-22(26)25(28-14-27-23)33-13-17-3-4-17/h5-8,11,14-15,17,20H,3-4,9-10,12-13H2,1-2H3,(H,30,32)/t15-,20?/m0/s1
InChIKeyPZEYTBINZSVQIU-OOJLDXBWSA-N
XLogP3.85
TPSA102.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[(1S)-1-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-methyl-1,2-oxazole-4-carboxamide (CID 91824877) is N-[(1S)-1-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-methyl-1,2-oxazole-4-carboxamide is Cc1oncc1C(=O)N[C@@H](C)c1ccc(OC2CCN(c3ncnc(OCC4CC4)c3F)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is PZEYTBINZSVQIU-OOJLDXBWSA-N. The full InChI is InChI=1S/C25H28FN5O4/c1-15(30-24(32)21-11-29-35-16(21)2)18-5-7-19(8-6-18)34-20-9-10-31(12-20)23-22(26)25(28-14-27-23)33-13-17-3-4-17/h5-8,11,14-15,17,20H,3-4,9-10,12-13H2,1-2H3,(H,30,32)/t15-,20?/m0/s1.
What are the key properties of N-[(1S)-1-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-methyl-1,2-oxazole-4-carboxamide?
N-[(1S)-1-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 481.53 g/mol, XLogP of 3.85, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 91824877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).