[4-[3-[[5-[2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]ethyl]-1,3-thiazol-2-yl]carbamoylamino]phenyl]-4-methylpentan-2-yl] N-[4-[2-[2-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate

C46H46F4N10O5S2 — CID 170058407

IUPAC[4-[3-[[5-[2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]ethyl]-1,3-thiazol-2-yl]carbamoylamino]phenyl]-4-methylpentan-2-yl] N-[4-[2-[2-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate
SMILESCC(CC(C)(C)c1cccc(NC(=O)Nc2ncc(CCc3ccnc(NC(=O)C4CC4)c3)s2)c1)OC(=O)Nc1cc(CCc2cnc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)s2)ccn1
InChIInChI=1S/C46H46F4N10O5S2/c1-26(65-44(64)58-38-20-28(16-18-52-38)8-13-34-25-54-43(67-34)60-41(63)56-36-22-31(46(48,49)50)11-14-35(36)47)23-45(2,3)30-5-4-6-32(21-30)55-40(62)59-42-53-24-33(66-42)12-7-27-15-17-51-37(19-27)57-39(61)29-9-10-29/h4-6,11,14-22,24-26,29H,7-10,12-13,23H2,1-3H3,(H,51,57,61)(H,52,58,64)(H2,53,55,59,62)(H2,54,56,60,63)
InChIKeyCSIXCRYUOICWOE-UHFFFAOYSA-N
MW959.06 g/mol
LogP11.06
Rot. Bonds17

About [4-[3-[[5-[2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]ethyl]-1,3-thiazol-2-yl]carbamoylamino]phenyl]-4-methylpentan-2-yl] N-[4-[2-[2-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate

[4-[3-[[5-[2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]ethyl]-1,3-thiazol-2-yl]carbamoylamino]phenyl]-4-methylpentan-2-yl] N-[4-[2-[2-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate (PubChem CID 170058407) has the molecular formula C46H46F4N10O5S2 and a molecular weight of 959.06 g/mol. Its IUPAC name is [4-[3-[[5-[2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]ethyl]-1,3-thiazol-2-yl]carbamoylamino]phenyl]-4-methylpentan-2-yl] N-[4-[2-[2-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Name[4-[3-[[5-[2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]ethyl]-1,3-thiazol-2-yl]carbamoylamino]phenyl]-4-methylpentan-2-yl] N-[4-[2-[2-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate
PubChem CID170058407
Molecular FormulaC46H46F4N10O5S2
Molecular Weight959.06 g/mol
Exact Mass958.30
IUPAC Name[4-[3-[[5-[2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]ethyl]-1,3-thiazol-2-yl]carbamoylamino]phenyl]-4-methylpentan-2-yl] N-[4-[2-[2-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate
SMILESCC(CC(C)(C)c1cccc(NC(=O)Nc2ncc(CCc3ccnc(NC(=O)C4CC4)c3)s2)c1)OC(=O)Nc1cc(CCc2cnc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)s2)ccn1
InChIInChI=1S/C46H46F4N10O5S2/c1-26(65-44(64)58-38-20-28(16-18-52-38)8-13-34-25-54-43(67-34)60-41(63)56-36-22-31(46(48,49)50)11-14-35(36)47)23-45(2,3)30-5-4-6-32(21-30)55-40(62)59-42-53-24-33(66-42)12-7-27-15-17-51-37(19-27)57-39(61)29-9-10-29/h4-6,11,14-22,24-26,29H,7-10,12-13,23H2,1-3H3,(H,51,57,61)(H,52,58,64)(H2,53,55,59,62)(H2,54,56,60,63)
InChIKeyCSIXCRYUOICWOE-UHFFFAOYSA-N
XLogP11.06
TPSA201.25 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500959.06
LogP ≤ 511.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze [4-[3-[[5-[2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]ethyl]-1,3-thiazol-2-yl]carbamoylamino]phenyl]-4-methylpentan-2-yl] N-[4-[2-[2-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate with MolForge

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Related Compounds

N-[4-[2-[2-[[2-fluoro-5-(trimethyl-λ4-sulfanyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide
CID 166647327
1-[5-(2-thieno[3,2-d]pyrimidin-4-yloxyethyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 143208161
N-[4-[3-fluoro-4-[[3-(trifluoromethoxy)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118233838
[1-[5-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]cyclobutyl] formate
CID 87749384
1-N,4-N-bis[3-(trifluoromethyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 17197875
3-cyclopentyl-N-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]propanamide
CID 90940134
tert-butyl 3,6-dihydro-2H-pyridine-1-carboxylate;1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 86603175
N-[4-methyl-5-[2-[3-(trifluoromethyl)anilino]-4-pyridinyl]-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 141440807
1-[5-[2-(2-aminopyrimidin-5-yl)ethynyl]-1,3-thiazol-2-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 11350706
1-N-(2-methylpropyl)-4-N-[3-(trifluoromethyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 109145347
1-[5-[(2S)-2-methylpiperidin-1-yl]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 92678645
N-[4-[2-fluoro-4-[[3-(trifluoromethoxy)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118233904

Frequently Asked Questions

What is the IUPAC name of [4-[3-[[5-[2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]ethyl]-1,3-thiazol-2-yl]carbamoylamino]phenyl]-4-methylpentan-2-yl] N-[4-[2-[2-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate?
The IUPAC name of [4-[3-[[5-[2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]ethyl]-1,3-thiazol-2-yl]carbamoylamino]phenyl]-4-methylpentan-2-yl] N-[4-[2-[2-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate (CID 170058407) is [4-[3-[[5-[2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]ethyl]-1,3-thiazol-2-yl]carbamoylamino]phenyl]-4-methylpentan-2-yl] N-[4-[2-[2-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate.
What is the SMILES notation for [4-[3-[[5-[2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]ethyl]-1,3-thiazol-2-yl]carbamoylamino]phenyl]-4-methylpentan-2-yl] N-[4-[2-[2-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate?
The canonical SMILES for [4-[3-[[5-[2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]ethyl]-1,3-thiazol-2-yl]carbamoylamino]phenyl]-4-methylpentan-2-yl] N-[4-[2-[2-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate is CC(CC(C)(C)c1cccc(NC(=O)Nc2ncc(CCc3ccnc(NC(=O)C4CC4)c3)s2)c1)OC(=O)Nc1cc(CCc2cnc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)s2)ccn1.
What is the InChIKey of [4-[3-[[5-[2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]ethyl]-1,3-thiazol-2-yl]carbamoylamino]phenyl]-4-methylpentan-2-yl] N-[4-[2-[2-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate?
The InChIKey is CSIXCRYUOICWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46F4N10O5S2/c1-26(65-44(64)58-38-20-28(16-18-52-38)8-13-34-25-54-43(67-34)60-41(63)56-36-22-31(46(48,49)50)11-14-35(36)47)23-45(2,3)30-5-4-6-32(21-30)55-40(62)59-42-53-24-33(66-42)12-7-27-15-17-51-37(19-27)57-39(61)29-9-10-29/h4-6,11,14-22,24-26,29H,7-10,12-13,23H2,1-3H3,(H,51,57,61)(H,52,58,64)(H2,53,55,59,62)(H2,54,56,60,63).
What are the key properties of [4-[3-[[5-[2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]ethyl]-1,3-thiazol-2-yl]carbamoylamino]phenyl]-4-methylpentan-2-yl] N-[4-[2-[2-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate?
[4-[3-[[5-[2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]ethyl]-1,3-thiazol-2-yl]carbamoylamino]phenyl]-4-methylpentan-2-yl] N-[4-[2-[2-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate has a molecular weight of 959.06 g/mol, XLogP of 11.06, 17 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[[5-[2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]ethyl]-1,3-thiazol-2-yl]carbamoylamino]phenyl]-4-methylpentan-2-yl] N-[4-[2-[2-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 170058407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).