3-fluoro-N-[2-methoxy-2-(4-methylcyclohexa-1,5-dien-1-yl)-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide

C30H28FN5O2S2 — CID 163677592

IUPAC3-fluoro-N-[2-methoxy-2-(4-methylcyclohexa-1,5-dien-1-yl)-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
SMILESCOC(CNC(=O)c1nccc(Sc2cnc(Nc3ccccn3)s2)c1F)(C1=CCC(C)C=C1)c1ccccc1
InChIInChI=1S/C30H28FN5O2S2/c1-20-11-13-22(14-12-20)30(38-2,21-8-4-3-5-9-21)19-35-28(37)27-26(31)23(15-17-33-27)39-25-18-34-29(40-25)36-24-10-6-7-16-32-24/h3-11,13-18,20H,12,19H2,1-2H3,(H,35,37)(H,32,34,36)
InChIKeyJIAOOXVMPPXKCJ-UHFFFAOYSA-N
MW573.72 g/mol
LogP6.76
Rot. Bonds10

About 3-fluoro-N-[2-methoxy-2-(4-methylcyclohexa-1,5-dien-1-yl)-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide

3-fluoro-N-[2-methoxy-2-(4-methylcyclohexa-1,5-dien-1-yl)-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide (PubChem CID 163677592) has the molecular formula C30H28FN5O2S2 and a molecular weight of 573.72 g/mol. Its IUPAC name is 3-fluoro-N-[2-methoxy-2-(4-methylcyclohexa-1,5-dien-1-yl)-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-fluoro-N-[2-methoxy-2-(4-methylcyclohexa-1,5-dien-1-yl)-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
PubChem CID163677592
Molecular FormulaC30H28FN5O2S2
Molecular Weight573.72 g/mol
Exact Mass573.17
IUPAC Name3-fluoro-N-[2-methoxy-2-(4-methylcyclohexa-1,5-dien-1-yl)-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
SMILESCOC(CNC(=O)c1nccc(Sc2cnc(Nc3ccccn3)s2)c1F)(C1=CCC(C)C=C1)c1ccccc1
InChIInChI=1S/C30H28FN5O2S2/c1-20-11-13-22(14-12-20)30(38-2,21-8-4-3-5-9-21)19-35-28(37)27-26(31)23(15-17-33-27)39-25-18-34-29(40-25)36-24-10-6-7-16-32-24/h3-11,13-18,20H,12,19H2,1-2H3,(H,35,37)(H,32,34,36)
InChIKeyJIAOOXVMPPXKCJ-UHFFFAOYSA-N
XLogP6.76
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.72
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-methoxy-2-(4-methylcyclohexa-1,5-dien-1-yl)-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?
The IUPAC name of 3-fluoro-N-[2-methoxy-2-(4-methylcyclohexa-1,5-dien-1-yl)-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide (CID 163677592) is 3-fluoro-N-[2-methoxy-2-(4-methylcyclohexa-1,5-dien-1-yl)-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide.
What is the SMILES notation for 3-fluoro-N-[2-methoxy-2-(4-methylcyclohexa-1,5-dien-1-yl)-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?
The canonical SMILES for 3-fluoro-N-[2-methoxy-2-(4-methylcyclohexa-1,5-dien-1-yl)-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide is COC(CNC(=O)c1nccc(Sc2cnc(Nc3ccccn3)s2)c1F)(C1=CCC(C)C=C1)c1ccccc1.
What is the InChIKey of 3-fluoro-N-[2-methoxy-2-(4-methylcyclohexa-1,5-dien-1-yl)-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?
The InChIKey is JIAOOXVMPPXKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN5O2S2/c1-20-11-13-22(14-12-20)30(38-2,21-8-4-3-5-9-21)19-35-28(37)27-26(31)23(15-17-33-27)39-25-18-34-29(40-25)36-24-10-6-7-16-32-24/h3-11,13-18,20H,12,19H2,1-2H3,(H,35,37)(H,32,34,36).
What are the key properties of 3-fluoro-N-[2-methoxy-2-(4-methylcyclohexa-1,5-dien-1-yl)-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?
3-fluoro-N-[2-methoxy-2-(4-methylcyclohexa-1,5-dien-1-yl)-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide has a molecular weight of 573.72 g/mol, XLogP of 6.76, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-methoxy-2-(4-methylcyclohexa-1,5-dien-1-yl)-2-phenylethyl]-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide is sourced from PubChem (CID 163677592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).