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

C29H33F2N5O4S — CID 91668716

IUPACN-[(1S)-1-[4-[(3R)-1-[5-[[(1S)-2,2-difluorocyclopropyl]methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide
SMILESCCC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(O[C@@H]3CCN(c4ccc(OC[C@@H]5CC5(F)F)cn4)C3)cc2)s1
InChIInChI=1S/C29H33F2N5O4S/c1-4-25(37)35-28-34-18(3)26(41-28)27(38)33-17(2)19-5-7-21(8-6-19)40-23-11-12-36(15-23)24-10-9-22(14-32-24)39-16-20-13-29(20,30)31/h5-10,14,17,20,23H,4,11-13,15-16H2,1-3H3,(H,33,38)(H,34,35,37)/t17-,20-,23+/m0/s1
InChIKeyLOSDCSBOKNJABI-KPDCDPCYSA-N
MW585.68 g/mol
LogP5.38
Rot. Bonds11

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

N-[(1S)-1-[4-[(3R)-1-[5-[[(1S)-2,2-difluorocyclopropyl]methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide (PubChem CID 91668716) has the molecular formula C29H33F2N5O4S and a molecular weight of 585.68 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[5-[[(1S)-2,2-difluorocyclopropyl]methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-[5-[[(1S)-2,2-difluorocyclopropyl]methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide
PubChem CID91668716
Molecular FormulaC29H33F2N5O4S
Molecular Weight585.68 g/mol
Exact Mass585.22
IUPAC NameN-[(1S)-1-[4-[(3R)-1-[5-[[(1S)-2,2-difluorocyclopropyl]methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide
SMILESCCC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(O[C@@H]3CCN(c4ccc(OC[C@@H]5CC5(F)F)cn4)C3)cc2)s1
InChIInChI=1S/C29H33F2N5O4S/c1-4-25(37)35-28-34-18(3)26(41-28)27(38)33-17(2)19-5-7-21(8-6-19)40-23-11-12-36(15-23)24-10-9-22(14-32-24)39-16-20-13-29(20,30)31/h5-10,14,17,20,23H,4,11-13,15-16H2,1-3H3,(H,33,38)(H,34,35,37)/t17-,20-,23+/m0/s1
InChIKeyLOSDCSBOKNJABI-KPDCDPCYSA-N
XLogP5.38
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.68
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(1S)-1-[4-[(3R)-1-[5-[[(1S)-2,2-difluorocyclopropyl]methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-[5-[[(1S)-2,2-difluorocyclopropyl]methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[5-[[(1S)-2,2-difluorocyclopropyl]methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide (CID 91668716) is N-[(1S)-1-[4-[(3R)-1-[5-[[(1S)-2,2-difluorocyclopropyl]methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[5-[[(1S)-2,2-difluorocyclopropyl]methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[5-[[(1S)-2,2-difluorocyclopropyl]methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide is CCC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(O[C@@H]3CCN(c4ccc(OC[C@@H]5CC5(F)F)cn4)C3)cc2)s1.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-[5-[[(1S)-2,2-difluorocyclopropyl]methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide?
The InChIKey is LOSDCSBOKNJABI-KPDCDPCYSA-N. The full InChI is InChI=1S/C29H33F2N5O4S/c1-4-25(37)35-28-34-18(3)26(41-28)27(38)33-17(2)19-5-7-21(8-6-19)40-23-11-12-36(15-23)24-10-9-22(14-32-24)39-16-20-13-29(20,30)31/h5-10,14,17,20,23H,4,11-13,15-16H2,1-3H3,(H,33,38)(H,34,35,37)/t17-,20-,23+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-[5-[[(1S)-2,2-difluorocyclopropyl]methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide?
N-[(1S)-1-[4-[(3R)-1-[5-[[(1S)-2,2-difluorocyclopropyl]methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide has a molecular weight of 585.68 g/mol, XLogP of 5.38, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(3R)-1-[5-[[(1S)-2,2-difluorocyclopropyl]methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 91668716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).