[(3R)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]-3-methyl-4-[3-[2-methyl-4-[(3R)-3-(trifluoromethyl)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]-1,3-thiazol-5-yl]phenyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone

C46H43BrF7N9O2S2 — CID 134408472

IUPAC[(3R)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]-3-methyl-4-[3-[2-methyl-4-[(3R)-3-(trifluoromethyl)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]-1,3-thiazol-5-yl]phenyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCc1nc(C(=O)N2CCC(c3cccc(-c4sc(C)nc4C(=O)N4CCC[C@@H](C(F)(F)F)C4CNc4ccc(C(F)(F)F)cn4)c3)[C@@H](C)C2CNc2ncc(Br)cn2)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C46H43BrF7N9O2S2/c1-24-33(15-17-63(35(24)22-59-44-57-20-31(47)21-58-44)43(65)38-40(66-25(2)60-38)27-9-12-32(48)13-10-27)28-6-4-7-29(18-28)41-39(61-26(3)67-41)42(64)62-16-5-8-34(46(52,53)54)36(62)23-56-37-14-11-30(19-55-37)45(49,50)51/h4,6-7,9-14,18-21,24,33-36H,5,8,15-17,22-23H2,1-3H3,(H,55,56)(H,57,58,59)/t24-,33?,34-,35?,36?/m1/s1
InChIKeyKUQWKTGUNAYTKD-NQWKJNDASA-N
MW1030.93 g/mol
LogP11.30
Rot. Bonds11

About [(3R)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]-3-methyl-4-[3-[2-methyl-4-[(3R)-3-(trifluoromethyl)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]-1,3-thiazol-5-yl]phenyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone

[(3R)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]-3-methyl-4-[3-[2-methyl-4-[(3R)-3-(trifluoromethyl)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]-1,3-thiazol-5-yl]phenyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (PubChem CID 134408472) has the molecular formula C46H43BrF7N9O2S2 and a molecular weight of 1030.93 g/mol. Its IUPAC name is [(3R)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]-3-methyl-4-[3-[2-methyl-4-[(3R)-3-(trifluoromethyl)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]-1,3-thiazol-5-yl]phenyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(3R)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]-3-methyl-4-[3-[2-methyl-4-[(3R)-3-(trifluoromethyl)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]-1,3-thiazol-5-yl]phenyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
PubChem CID134408472
Molecular FormulaC46H43BrF7N9O2S2
Molecular Weight1030.93 g/mol
Exact Mass1029.21
IUPAC Name[(3R)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]-3-methyl-4-[3-[2-methyl-4-[(3R)-3-(trifluoromethyl)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]-1,3-thiazol-5-yl]phenyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCc1nc(C(=O)N2CCC(c3cccc(-c4sc(C)nc4C(=O)N4CCC[C@@H](C(F)(F)F)C4CNc4ccc(C(F)(F)F)cn4)c3)[C@@H](C)C2CNc2ncc(Br)cn2)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C46H43BrF7N9O2S2/c1-24-33(15-17-63(35(24)22-59-44-57-20-31(47)21-58-44)43(65)38-40(66-25(2)60-38)27-9-12-32(48)13-10-27)28-6-4-7-29(18-28)41-39(61-26(3)67-41)42(64)62-16-5-8-34(46(52,53)54)36(62)23-56-37-14-11-30(19-55-37)45(49,50)51/h4,6-7,9-14,18-21,24,33-36H,5,8,15-17,22-23H2,1-3H3,(H,55,56)(H,57,58,59)/t24-,33?,34-,35?,36?/m1/s1
InChIKeyKUQWKTGUNAYTKD-NQWKJNDASA-N
XLogP11.30
TPSA129.13 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001030.93
LogP ≤ 511.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [(3R)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]-3-methyl-4-[3-[2-methyl-4-[(3R)-3-(trifluoromethyl)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]-1,3-thiazol-5-yl]phenyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]-3-methyl-4-[3-[2-methyl-4-[(3R)-3-(trifluoromethyl)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]-1,3-thiazol-5-yl]phenyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(3R)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]-3-methyl-4-[3-[2-methyl-4-[(3R)-3-(trifluoromethyl)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]-1,3-thiazol-5-yl]phenyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (CID 134408472) is [(3R)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]-3-methyl-4-[3-[2-methyl-4-[(3R)-3-(trifluoromethyl)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]-1,3-thiazol-5-yl]phenyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(3R)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]-3-methyl-4-[3-[2-methyl-4-[(3R)-3-(trifluoromethyl)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]-1,3-thiazol-5-yl]phenyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(3R)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]-3-methyl-4-[3-[2-methyl-4-[(3R)-3-(trifluoromethyl)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]-1,3-thiazol-5-yl]phenyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is Cc1nc(C(=O)N2CCC(c3cccc(-c4sc(C)nc4C(=O)N4CCC[C@@H](C(F)(F)F)C4CNc4ccc(C(F)(F)F)cn4)c3)[C@@H](C)C2CNc2ncc(Br)cn2)c(-c2ccc(F)cc2)s1.
What is the InChIKey of [(3R)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]-3-methyl-4-[3-[2-methyl-4-[(3R)-3-(trifluoromethyl)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]-1,3-thiazol-5-yl]phenyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The InChIKey is KUQWKTGUNAYTKD-NQWKJNDASA-N. The full InChI is InChI=1S/C46H43BrF7N9O2S2/c1-24-33(15-17-63(35(24)22-59-44-57-20-31(47)21-58-44)43(65)38-40(66-25(2)60-38)27-9-12-32(48)13-10-27)28-6-4-7-29(18-28)41-39(61-26(3)67-41)42(64)62-16-5-8-34(46(52,53)54)36(62)23-56-37-14-11-30(19-55-37)45(49,50)51/h4,6-7,9-14,18-21,24,33-36H,5,8,15-17,22-23H2,1-3H3,(H,55,56)(H,57,58,59)/t24-,33?,34-,35?,36?/m1/s1.
What are the key properties of [(3R)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]-3-methyl-4-[3-[2-methyl-4-[(3R)-3-(trifluoromethyl)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]-1,3-thiazol-5-yl]phenyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
[(3R)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]-3-methyl-4-[3-[2-methyl-4-[(3R)-3-(trifluoromethyl)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]-1,3-thiazol-5-yl]phenyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone has a molecular weight of 1030.93 g/mol, XLogP of 11.30, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]-3-methyl-4-[3-[2-methyl-4-[(3R)-3-(trifluoromethyl)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]-1,3-thiazol-5-yl]phenyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 134408472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).