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

C29H33F2N5O5S — CID 91668834

IUPACN-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]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(c4ccc(OCC5CC5(F)F)cn4)C3)cc2)s1
InChIInChI=1S/C29H33F2N5O5S/c1-17(33-27(38)26-18(2)34-28(42-26)35-25(37)16-39-3)19-4-6-21(7-5-19)41-23-10-11-36(14-23)24-9-8-22(13-32-24)40-15-20-12-29(20,30)31/h4-9,13,17,20,23H,10-12,14-16H2,1-3H3,(H,33,38)(H,34,35,37)/t17-,20?,23?/m0/s1
InChIKeyGVHWRHCDNMMIHD-JVPSVYLMSA-N
MW601.68 g/mol
LogP4.61
Rot. Bonds12

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

N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-[(2-methoxyacetyl)amino]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 91668834) has the molecular formula C29H33F2N5O5S and a molecular weight of 601.68 g/mol. Its IUPAC name is N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-[(2-methoxyacetyl)amino]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-[(2-methoxyacetyl)amino]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID91668834
Molecular FormulaC29H33F2N5O5S
Molecular Weight601.68 g/mol
Exact Mass601.22
IUPAC NameN-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]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(c4ccc(OCC5CC5(F)F)cn4)C3)cc2)s1
InChIInChI=1S/C29H33F2N5O5S/c1-17(33-27(38)26-18(2)34-28(42-26)35-25(37)16-39-3)19-4-6-21(7-5-19)41-23-10-11-36(14-23)24-9-8-22(13-32-24)40-15-20-12-29(20,30)31/h4-9,13,17,20,23H,10-12,14-16H2,1-3H3,(H,33,38)(H,34,35,37)/t17-,20?,23?/m0/s1
InChIKeyGVHWRHCDNMMIHD-JVPSVYLMSA-N
XLogP4.61
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.68
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]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-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-[(2-methoxyacetyl)amino]-4-methyl-1,3-thiazole-5-carboxamide (CID 91668834) is N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]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-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]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-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]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(c4ccc(OCC5CC5(F)F)cn4)C3)cc2)s1.
What is the InChIKey of N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-[(2-methoxyacetyl)amino]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is GVHWRHCDNMMIHD-JVPSVYLMSA-N. The full InChI is InChI=1S/C29H33F2N5O5S/c1-17(33-27(38)26-18(2)34-28(42-26)35-25(37)16-39-3)19-4-6-21(7-5-19)41-23-10-11-36(14-23)24-9-8-22(13-32-24)40-15-20-12-29(20,30)31/h4-9,13,17,20,23H,10-12,14-16H2,1-3H3,(H,33,38)(H,34,35,37)/t17-,20?,23?/m0/s1.
What are the key properties of N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-[(2-methoxyacetyl)amino]-4-methyl-1,3-thiazole-5-carboxamide?
N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-[(2-methoxyacetyl)amino]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 601.68 g/mol, XLogP of 4.61, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-[(2-methoxyacetyl)amino]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 91668834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).