4-(difluoromethyl)-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-4-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide

C33H44F3N7O3S — CID 138551660

IUPAC4-(difluoromethyl)-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-4-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3ccnc(N4CCOCC4)n3)cc2NC(=O)c2cnc(OCCS(C)(C)C)cc2C(F)F)C[C@H](C)N1C
InChIInChI=1S/C33H44F3N7O3S/c1-21-19-43(20-22(2)41(21)3)29-17-26(34)24(27-7-8-37-33(40-27)42-9-11-45-12-10-42)15-28(29)39-32(44)25-18-38-30(16-23(25)31(35)36)46-13-14-47(4,5)6/h7-8,15-18,21-22,31H,9-14,19-20H2,1-6H3,(H,39,44)/t21-,22+
InChIKeyHEDZRHQOIJQGEM-SZPZYZBQSA-N
MW675.82 g/mol
LogP5.31
Rot. Bonds10

About 4-(difluoromethyl)-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-4-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide

4-(difluoromethyl)-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-4-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide (PubChem CID 138551660) has the molecular formula C33H44F3N7O3S and a molecular weight of 675.82 g/mol. Its IUPAC name is 4-(difluoromethyl)-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-4-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-(difluoromethyl)-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-4-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide
PubChem CID138551660
Molecular FormulaC33H44F3N7O3S
Molecular Weight675.82 g/mol
Exact Mass675.32
IUPAC Name4-(difluoromethyl)-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-4-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3ccnc(N4CCOCC4)n3)cc2NC(=O)c2cnc(OCCS(C)(C)C)cc2C(F)F)C[C@H](C)N1C
InChIInChI=1S/C33H44F3N7O3S/c1-21-19-43(20-22(2)41(21)3)29-17-26(34)24(27-7-8-37-33(40-27)42-9-11-45-12-10-42)15-28(29)39-32(44)25-18-38-30(16-23(25)31(35)36)46-13-14-47(4,5)6/h7-8,15-18,21-22,31H,9-14,19-20H2,1-6H3,(H,39,44)/t21-,22+
InChIKeyHEDZRHQOIJQGEM-SZPZYZBQSA-N
XLogP5.31
TPSA95.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.82
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-(difluoromethyl)-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-4-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-4-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide?
The IUPAC name of 4-(difluoromethyl)-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-4-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide (CID 138551660) is 4-(difluoromethyl)-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-4-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide.
What is the SMILES notation for 4-(difluoromethyl)-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-4-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide?
The canonical SMILES for 4-(difluoromethyl)-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-4-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide is C[C@@H]1CN(c2cc(F)c(-c3ccnc(N4CCOCC4)n3)cc2NC(=O)c2cnc(OCCS(C)(C)C)cc2C(F)F)C[C@H](C)N1C.
What is the InChIKey of 4-(difluoromethyl)-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-4-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide?
The InChIKey is HEDZRHQOIJQGEM-SZPZYZBQSA-N. The full InChI is InChI=1S/C33H44F3N7O3S/c1-21-19-43(20-22(2)41(21)3)29-17-26(34)24(27-7-8-37-33(40-27)42-9-11-45-12-10-42)15-28(29)39-32(44)25-18-38-30(16-23(25)31(35)36)46-13-14-47(4,5)6/h7-8,15-18,21-22,31H,9-14,19-20H2,1-6H3,(H,39,44)/t21-,22+.
What are the key properties of 4-(difluoromethyl)-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-4-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide?
4-(difluoromethyl)-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-4-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide has a molecular weight of 675.82 g/mol, XLogP of 5.31, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-4-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide is sourced from PubChem (CID 138551660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).