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

C27H32FN5O4S — CID 91668628

IUPAC2-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
SMILESCCCOc1cnc(N2CC[C@@H](Oc3ccc([C@H](C)NC(=O)c4sc(NC(C)=O)nc4C)cc3)C2)c(F)c1
InChIInChI=1S/C27H32FN5O4S/c1-5-12-36-22-13-23(28)25(29-14-22)33-11-10-21(15-33)37-20-8-6-19(7-9-20)16(2)30-26(35)24-17(3)31-27(38-24)32-18(4)34/h6-9,13-14,16,21H,5,10-12,15H2,1-4H3,(H,30,35)(H,31,32,34)/t16-,21+/m0/s1
InChIKeyCDEIZGBSTYCPRJ-HRAATJIYSA-N
MW541.65 g/mol
LogP4.88
Rot. Bonds10

About 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

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 (PubChem CID 91668628) has the molecular formula C27H32FN5O4S and a molecular weight of 541.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID91668628
Molecular FormulaC27H32FN5O4S
Molecular Weight541.65 g/mol
Exact Mass541.22
IUPAC Name2-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
SMILESCCCOc1cnc(N2CC[C@@H](Oc3ccc([C@H](C)NC(=O)c4sc(NC(C)=O)nc4C)cc3)C2)c(F)c1
InChIInChI=1S/C27H32FN5O4S/c1-5-12-36-22-13-23(28)25(29-14-22)33-11-10-21(15-33)37-20-8-6-19(7-9-20)16(2)30-26(35)24-17(3)31-27(38-24)32-18(4)34/h6-9,13-14,16,21H,5,10-12,15H2,1-4H3,(H,30,35)(H,31,32,34)/t16-,21+/m0/s1
InChIKeyCDEIZGBSTYCPRJ-HRAATJIYSA-N
XLogP4.88
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.65
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCOc1cnc(N2CC[C@@H](Oc3ccc([C@H](C)NC(=O)c4sc(NC(C)=O)nc4C)cc3)C2)c(F)c1.
What is the InChIKey of 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?
The InChIKey is CDEIZGBSTYCPRJ-HRAATJIYSA-N. The full InChI is InChI=1S/C27H32FN5O4S/c1-5-12-36-22-13-23(28)25(29-14-22)33-11-10-21(15-33)37-20-8-6-19(7-9-20)16(2)30-26(35)24-17(3)31-27(38-24)32-18(4)34/h6-9,13-14,16,21H,5,10-12,15H2,1-4H3,(H,30,35)(H,31,32,34)/t16-,21+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 541.65 g/mol, XLogP of 4.88, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91668628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).