2-acetamido-N-[(1S)-1-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide

C26H31F2N7O3S — CID 91824865

IUPAC2-acetamido-N-[(1S)-1-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(OC3CCN(c4ccnc(N(C)CC(F)F)n4)C3)cc2)s1
InChIInChI=1S/C26H31F2N7O3S/c1-15(30-24(37)23-16(2)31-26(39-23)32-17(3)36)18-5-7-19(8-6-18)38-20-10-12-35(13-20)22-9-11-29-25(33-22)34(4)14-21(27)28/h5-9,11,15,20-21H,10,12-14H2,1-4H3,(H,30,37)(H,31,32,36)/t15-,20?/m0/s1
InChIKeyIOJZGLOHPDCFPW-OOJLDXBWSA-N
MW559.64 g/mol
LogP4.05
Rot. Bonds10

About 2-acetamido-N-[(1S)-1-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide

2-acetamido-N-[(1S)-1-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 91824865) has the molecular formula C26H31F2N7O3S and a molecular weight of 559.64 g/mol. Its IUPAC name is 2-acetamido-N-[(1S)-1-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-acetamido-N-[(1S)-1-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID91824865
Molecular FormulaC26H31F2N7O3S
Molecular Weight559.64 g/mol
Exact Mass559.22
IUPAC Name2-acetamido-N-[(1S)-1-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(OC3CCN(c4ccnc(N(C)CC(F)F)n4)C3)cc2)s1
InChIInChI=1S/C26H31F2N7O3S/c1-15(30-24(37)23-16(2)31-26(39-23)32-17(3)36)18-5-7-19(8-6-18)38-20-10-12-35(13-20)22-9-11-29-25(33-22)34(4)14-21(27)28/h5-9,11,15,20-21H,10,12-14H2,1-4H3,(H,30,37)(H,31,32,36)/t15-,20?/m0/s1
InChIKeyIOJZGLOHPDCFPW-OOJLDXBWSA-N
XLogP4.05
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.64
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-acetamido-N-[(1S)-1-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[(1S)-1-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-acetamido-N-[(1S)-1-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 91824865) is 2-acetamido-N-[(1S)-1-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-acetamido-N-[(1S)-1-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-acetamido-N-[(1S)-1-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide is CC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(OC3CCN(c4ccnc(N(C)CC(F)F)n4)C3)cc2)s1.
What is the InChIKey of 2-acetamido-N-[(1S)-1-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is IOJZGLOHPDCFPW-OOJLDXBWSA-N. The full InChI is InChI=1S/C26H31F2N7O3S/c1-15(30-24(37)23-16(2)31-26(39-23)32-17(3)36)18-5-7-19(8-6-18)38-20-10-12-35(13-20)22-9-11-29-25(33-22)34(4)14-21(27)28/h5-9,11,15,20-21H,10,12-14H2,1-4H3,(H,30,37)(H,31,32,36)/t15-,20?/m0/s1.
What are the key properties of 2-acetamido-N-[(1S)-1-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
2-acetamido-N-[(1S)-1-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 559.64 g/mol, XLogP of 4.05, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[(1S)-1-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 91824865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).