3-[[2,4-difluoro-3-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]carbamoyl]-6-fluoro-2-(trifluoromethyl)benzoic acid

C31H32F6N6O4 — CID 155647407

IUPAC3-[[2,4-difluoro-3-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]carbamoyl]-6-fluoro-2-(trifluoromethyl)benzoic acid
SMILESC[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCO[C@@H](C)C4)nc3)c(F)c2NC(=O)c2ccc(F)c(C(=O)O)c2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C31H32F6N6O4/c1-15-12-43(13-16(2)41(15)4)22-9-21(33)23(18-10-38-30(39-11-18)42-7-8-47-17(3)14-42)26(34)27(22)40-28(44)19-5-6-20(32)24(29(45)46)25(19)31(35,36)37/h5-6,9-11,15-17H,7-8,12-14H2,1-4H3,(H,40,44)(H,45,46)/t15-,16+,17-/m0/s1
InChIKeyMBZZQPNXNRCMOC-BBWFWOEESA-N
MW666.62 g/mol
LogP5.28
Rot. Bonds6

About 3-[[2,4-difluoro-3-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]carbamoyl]-6-fluoro-2-(trifluoromethyl)benzoic acid

3-[[2,4-difluoro-3-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]carbamoyl]-6-fluoro-2-(trifluoromethyl)benzoic acid (PubChem CID 155647407) has the molecular formula C31H32F6N6O4 and a molecular weight of 666.62 g/mol. Its IUPAC name is 3-[[2,4-difluoro-3-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]carbamoyl]-6-fluoro-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-[[2,4-difluoro-3-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]carbamoyl]-6-fluoro-2-(trifluoromethyl)benzoic acid
PubChem CID155647407
Molecular FormulaC31H32F6N6O4
Molecular Weight666.62 g/mol
Exact Mass666.24
IUPAC Name3-[[2,4-difluoro-3-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]carbamoyl]-6-fluoro-2-(trifluoromethyl)benzoic acid
SMILESC[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCO[C@@H](C)C4)nc3)c(F)c2NC(=O)c2ccc(F)c(C(=O)O)c2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C31H32F6N6O4/c1-15-12-43(13-16(2)41(15)4)22-9-21(33)23(18-10-38-30(39-11-18)42-7-8-47-17(3)14-42)26(34)27(22)40-28(44)19-5-6-20(32)24(29(45)46)25(19)31(35,36)37/h5-6,9-11,15-17H,7-8,12-14H2,1-4H3,(H,40,44)(H,45,46)/t15-,16+,17-/m0/s1
InChIKeyMBZZQPNXNRCMOC-BBWFWOEESA-N
XLogP5.28
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.62
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[2,4-difluoro-3-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]carbamoyl]-6-fluoro-2-(trifluoromethyl)benzoic acid with MolForge

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Related Compounds

US11319299, Example 431
CID 138541973
US11319299, Example 452
CID 138551336
US11319299, Example 430
CID 138551337
US11319299, Example 660
CID 138551409
US11319299, Example 613
CID 138551435
US11319299, Example 736
CID 138551454
US11319299, Example 614
CID 138551504
US11319299, Example 298
CID 138551560
US11319299, Example 453
CID 138551579
US11319299, Example 512
CID 138551581
US11319299, Example 295
CID 137376700
US11319299, Example 636
CID 137376762

Frequently Asked Questions

What is the IUPAC name of 3-[[2,4-difluoro-3-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]carbamoyl]-6-fluoro-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-[[2,4-difluoro-3-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]carbamoyl]-6-fluoro-2-(trifluoromethyl)benzoic acid (CID 155647407) is 3-[[2,4-difluoro-3-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]carbamoyl]-6-fluoro-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-[[2,4-difluoro-3-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]carbamoyl]-6-fluoro-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-[[2,4-difluoro-3-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]carbamoyl]-6-fluoro-2-(trifluoromethyl)benzoic acid is C[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCO[C@@H](C)C4)nc3)c(F)c2NC(=O)c2ccc(F)c(C(=O)O)c2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of 3-[[2,4-difluoro-3-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]carbamoyl]-6-fluoro-2-(trifluoromethyl)benzoic acid?
The InChIKey is MBZZQPNXNRCMOC-BBWFWOEESA-N. The full InChI is InChI=1S/C31H32F6N6O4/c1-15-12-43(13-16(2)41(15)4)22-9-21(33)23(18-10-38-30(39-11-18)42-7-8-47-17(3)14-42)26(34)27(22)40-28(44)19-5-6-20(32)24(29(45)46)25(19)31(35,36)37/h5-6,9-11,15-17H,7-8,12-14H2,1-4H3,(H,40,44)(H,45,46)/t15-,16+,17-/m0/s1.
What are the key properties of 3-[[2,4-difluoro-3-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]carbamoyl]-6-fluoro-2-(trifluoromethyl)benzoic acid?
3-[[2,4-difluoro-3-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]carbamoyl]-6-fluoro-2-(trifluoromethyl)benzoic acid has a molecular weight of 666.62 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,4-difluoro-3-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]carbamoyl]-6-fluoro-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 155647407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).