N-(cyclopropylmethyl)-4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-2-carboxamide

C30H34F4N6O3S — CID 137376801

IUPACN-(cyclopropylmethyl)-4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-2-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3csc(C(=O)N(C)CC4CC4)n3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C30H34F4N6O3S/c1-16-11-40(12-17(2)39(16)5)25-10-22(31)19(24-15-44-28(36-24)29(43)38(4)13-18-6-7-18)8-23(25)35-27(42)20-14-37(3)26(41)9-21(20)30(32,33)34/h8-10,14-18H,6-7,11-13H2,1-5H3,(H,35,42)/t16-,17+
InChIKeyHLWJDWJTXLGGCJ-CALCHBBNSA-N
MW634.70 g/mol
LogP4.93
Rot. Bonds7

About N-(cyclopropylmethyl)-4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-2-carboxamide

N-(cyclopropylmethyl)-4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-2-carboxamide (PubChem CID 137376801) has the molecular formula C30H34F4N6O3S and a molecular weight of 634.70 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-2-carboxamide
PubChem CID137376801
Molecular FormulaC30H34F4N6O3S
Molecular Weight634.70 g/mol
Exact Mass634.23
IUPAC NameN-(cyclopropylmethyl)-4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-2-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3csc(C(=O)N(C)CC4CC4)n3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C30H34F4N6O3S/c1-16-11-40(12-17(2)39(16)5)25-10-22(31)19(24-15-44-28(36-24)29(43)38(4)13-18-6-7-18)8-23(25)35-27(42)20-14-37(3)26(41)9-21(20)30(32,33)34/h8-10,14-18H,6-7,11-13H2,1-5H3,(H,35,42)/t16-,17+
InChIKeyHLWJDWJTXLGGCJ-CALCHBBNSA-N
XLogP4.93
TPSA90.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.70
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(cyclopropylmethyl)-4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-2-carboxamide with MolForge

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Related Compounds

2-{[3-(2-methyl-1,3-thiazol-4-yl)phenyl]amino}-N-[2-(morpholin-4-yl)-5-(trifluoromethyl)phenyl]propanamide
CID 16313215
2-[4-(dimethylamino)phenyl]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 25095481
US11319299, Example 532
CID 164608130
US11319299, Example 527
CID 137376940
US11319299, Example 523
CID 137377226
US11319299, Example 526
CID 137377292
US11319299, Example 525
CID 137377422
US11319299, Example 741
CID 137377529
US11319299, Example 749
CID 138541744
US11319299, Example 528
CID 138541808
US11319299, Example 162
CID 164607923
US11319299, Example 446
CID 164608087

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-2-carboxamide?
The IUPAC name of N-(cyclopropylmethyl)-4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-2-carboxamide (CID 137376801) is N-(cyclopropylmethyl)-4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-(cyclopropylmethyl)-4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-(cyclopropylmethyl)-4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-2-carboxamide is C[C@@H]1CN(c2cc(F)c(-c3csc(C(=O)N(C)CC4CC4)n3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of N-(cyclopropylmethyl)-4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-2-carboxamide?
The InChIKey is HLWJDWJTXLGGCJ-CALCHBBNSA-N. The full InChI is InChI=1S/C30H34F4N6O3S/c1-16-11-40(12-17(2)39(16)5)25-10-22(31)19(24-15-44-28(36-24)29(43)38(4)13-18-6-7-18)8-23(25)35-27(42)20-14-37(3)26(41)9-21(20)30(32,33)34/h8-10,14-18H,6-7,11-13H2,1-5H3,(H,35,42)/t16-,17+.
What are the key properties of N-(cyclopropylmethyl)-4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-2-carboxamide?
N-(cyclopropylmethyl)-4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-2-carboxamide has a molecular weight of 634.70 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-methyl-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 137376801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).