2-(difluoromethyl)-3-[[2,4-difluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]carbamoyl]-6-fluorobenzoic acid

C30H31F5N6O4 — CID 155647399

IUPAC2-(difluoromethyl)-3-[[2,4-difluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]carbamoyl]-6-fluorobenzoic acid
SMILESC[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)c(F)c2NC(=O)c2ccc(F)c(C(=O)O)c2C(F)F)C[C@H](C)N1C
InChIInChI=1S/C30H31F5N6O4/c1-15-13-41(14-16(2)39(15)3)21-10-20(32)22(17-11-36-30(37-12-17)40-6-8-45-9-7-40)25(33)26(21)38-28(42)18-4-5-19(31)24(29(43)44)23(18)27(34)35/h4-5,10-12,15-16,27H,6-9,13-14H2,1-3H3,(H,38,42)(H,43,44)/t15-,16+
InChIKeyFBGKAQRUQMIUQX-IYBDPMFKSA-N
MW634.61 g/mol
LogP4.81
Rot. Bonds7

About 2-(difluoromethyl)-3-[[2,4-difluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]carbamoyl]-6-fluorobenzoic acid

2-(difluoromethyl)-3-[[2,4-difluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]carbamoyl]-6-fluorobenzoic acid (PubChem CID 155647399) has the molecular formula C30H31F5N6O4 and a molecular weight of 634.61 g/mol. Its IUPAC name is 2-(difluoromethyl)-3-[[2,4-difluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]carbamoyl]-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-(difluoromethyl)-3-[[2,4-difluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]carbamoyl]-6-fluorobenzoic acid
PubChem CID155647399
Molecular FormulaC30H31F5N6O4
Molecular Weight634.61 g/mol
Exact Mass634.23
IUPAC Name2-(difluoromethyl)-3-[[2,4-difluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]carbamoyl]-6-fluorobenzoic acid
SMILESC[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)c(F)c2NC(=O)c2ccc(F)c(C(=O)O)c2C(F)F)C[C@H](C)N1C
InChIInChI=1S/C30H31F5N6O4/c1-15-13-41(14-16(2)39(15)3)21-10-20(32)22(17-11-36-30(37-12-17)40-6-8-45-9-7-40)25(33)26(21)38-28(42)18-4-5-19(31)24(29(43)44)23(18)27(34)35/h4-5,10-12,15-16,27H,6-9,13-14H2,1-3H3,(H,38,42)(H,43,44)/t15-,16+
InChIKeyFBGKAQRUQMIUQX-IYBDPMFKSA-N
XLogP4.81
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.61
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-(difluoromethyl)-3-[[2,4-difluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]carbamoyl]-6-fluorobenzoic 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 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 456
CID 137376763
US11319299, Example 141
CID 137376854

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-3-[[2,4-difluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]carbamoyl]-6-fluorobenzoic acid?
The IUPAC name of 2-(difluoromethyl)-3-[[2,4-difluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]carbamoyl]-6-fluorobenzoic acid (CID 155647399) is 2-(difluoromethyl)-3-[[2,4-difluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]carbamoyl]-6-fluorobenzoic acid.
What is the SMILES notation for 2-(difluoromethyl)-3-[[2,4-difluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]carbamoyl]-6-fluorobenzoic acid?
The canonical SMILES for 2-(difluoromethyl)-3-[[2,4-difluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]carbamoyl]-6-fluorobenzoic acid is C[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)c(F)c2NC(=O)c2ccc(F)c(C(=O)O)c2C(F)F)C[C@H](C)N1C.
What is the InChIKey of 2-(difluoromethyl)-3-[[2,4-difluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]carbamoyl]-6-fluorobenzoic acid?
The InChIKey is FBGKAQRUQMIUQX-IYBDPMFKSA-N. The full InChI is InChI=1S/C30H31F5N6O4/c1-15-13-41(14-16(2)39(15)3)21-10-20(32)22(17-11-36-30(37-12-17)40-6-8-45-9-7-40)25(33)26(21)38-28(42)18-4-5-19(31)24(29(43)44)23(18)27(34)35/h4-5,10-12,15-16,27H,6-9,13-14H2,1-3H3,(H,38,42)(H,43,44)/t15-,16+.
What are the key properties of 2-(difluoromethyl)-3-[[2,4-difluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]carbamoyl]-6-fluorobenzoic acid?
2-(difluoromethyl)-3-[[2,4-difluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]carbamoyl]-6-fluorobenzoic acid has a molecular weight of 634.61 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-3-[[2,4-difluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]carbamoyl]-6-fluorobenzoic acid is sourced from PubChem (CID 155647399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).