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

C27H33F2N7O4S — CID 91824866

IUPACN-[(1S)-1-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-[(2-methoxyacetyl)amino]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCOCC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(OC3CCN(c4ccnc(N(C)CC(F)F)n4)C3)cc2)s1
InChIInChI=1S/C27H33F2N7O4S/c1-16(31-25(38)24-17(2)32-27(41-24)34-23(37)15-39-4)18-5-7-19(8-6-18)40-20-10-12-36(13-20)22-9-11-30-26(33-22)35(3)14-21(28)29/h5-9,11,16,20-21H,10,12-15H2,1-4H3,(H,31,38)(H,32,34,37)/t16-,20?/m0/s1
InChIKeySKGVZUPWTSFXNL-DJZRFWRSSA-N
MW589.67 g/mol
LogP3.68
Rot. Bonds12

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

N-[(1S)-1-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-[(2-methoxyacetyl)amino]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 91824866) has the molecular formula C27H33F2N7O4S and a molecular weight of 589.67 g/mol. Its IUPAC name is N-[(1S)-1-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-[(2-methoxyacetyl)amino]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-[(2-methoxyacetyl)amino]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID91824866
Molecular FormulaC27H33F2N7O4S
Molecular Weight589.67 g/mol
Exact Mass589.23
IUPAC NameN-[(1S)-1-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-[(2-methoxyacetyl)amino]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCOCC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(OC3CCN(c4ccnc(N(C)CC(F)F)n4)C3)cc2)s1
InChIInChI=1S/C27H33F2N7O4S/c1-16(31-25(38)24-17(2)32-27(41-24)34-23(37)15-39-4)18-5-7-19(8-6-18)40-20-10-12-36(13-20)22-9-11-30-26(33-22)35(3)14-21(28)29/h5-9,11,16,20-21H,10,12-15H2,1-4H3,(H,31,38)(H,32,34,37)/t16-,20?/m0/s1
InChIKeySKGVZUPWTSFXNL-DJZRFWRSSA-N
XLogP3.68
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.67
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

6-(4-methoxyphenyl)-3-methyl-N-(2-morpholin-4-ylethyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 3241138
(3E)-3-[[4-[[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]-3-fluorophenyl]methylidene]pyrrolidin-2-one
CID 145966434
2-acetamido-N-[(1S)-1-[4-[(3R)-1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 91668623
2-acetamido-4-methyl-N-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide
CID 91668625
2-acetamido-4-methyl-N-[(1S)-1-[4-[(3R)-1-(6-propoxy-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide
CID 91668626
2-acetamido-N-[(1S)-1-[4-[(3R)-1-(2-ethoxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 91668627
2-acetamido-N-[(1S)-1-[4-[(3R)-1-(3-fluoro-5-propoxy-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 91668628
2-acetamido-4-methyl-N-[(1S)-1-[4-[(3R)-1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide
CID 91668629
2-acetamido-4-methyl-N-[(1S)-1-[4-[(3R)-1-(5-propoxy-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide
CID 91668630
N-[(1S)-1-[4-[(3R)-1-[5-(3-fluoropropoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide
CID 91668657
N-[(1S)-1-[4-[(3R)-1-(6-methyl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide
CID 91668659
N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-(cyclopropylmethylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide
CID 91668711

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-[(2-methoxyacetyl)amino]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(1S)-1-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-[(2-methoxyacetyl)amino]-4-methyl-1,3-thiazole-5-carboxamide (CID 91824866) is N-[(1S)-1-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-[(2-methoxyacetyl)amino]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-[(2-methoxyacetyl)amino]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-[(2-methoxyacetyl)amino]-4-methyl-1,3-thiazole-5-carboxamide is COCC(=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 N-[(1S)-1-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-[(2-methoxyacetyl)amino]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is SKGVZUPWTSFXNL-DJZRFWRSSA-N. The full InChI is InChI=1S/C27H33F2N7O4S/c1-16(31-25(38)24-17(2)32-27(41-24)34-23(37)15-39-4)18-5-7-19(8-6-18)40-20-10-12-36(13-20)22-9-11-30-26(33-22)35(3)14-21(28)29/h5-9,11,16,20-21H,10,12-15H2,1-4H3,(H,31,38)(H,32,34,37)/t16-,20?/m0/s1.
What are the key properties of N-[(1S)-1-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-[(2-methoxyacetyl)amino]-4-methyl-1,3-thiazole-5-carboxamide?
N-[(1S)-1-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-[(2-methoxyacetyl)amino]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 589.67 g/mol, XLogP of 3.68, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-[(2-methoxyacetyl)amino]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 91824866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).