tert-butyl N-[[3-cyano-4-[6-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-2-pyridinyl]amino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C29H29F4N7O5 — CID 67329746

IUPACtert-butyl N-[[3-cyano-4-[6-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-2-pyridinyl]amino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(Nc1nccc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)nc2)c1C#N)C(=O)OC(C)(C)C
InChIInChI=1S/C29H29F4N7O5/c1-27(2,3)44-25(42)40(26(43)45-28(4,5)6)39-23-19(14-34)18(11-12-35-23)16-7-10-22(36-15-16)38-24(41)37-21-13-17(29(31,32)33)8-9-20(21)30/h7-13,15H,1-6H3,(H,35,39)(H2,36,37,38,41)
InChIKeyDOQFWMDAYAVMQO-UHFFFAOYSA-N
MW631.59 g/mol
LogP7.32
Rot. Bonds5

About tert-butyl N-[[3-cyano-4-[6-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-2-pyridinyl]amino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[[3-cyano-4-[6-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-2-pyridinyl]amino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 67329746) has the molecular formula C29H29F4N7O5 and a molecular weight of 631.59 g/mol. Its IUPAC name is tert-butyl N-[[3-cyano-4-[6-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-2-pyridinyl]amino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-cyano-4-[6-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-2-pyridinyl]amino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID67329746
Molecular FormulaC29H29F4N7O5
Molecular Weight631.59 g/mol
Exact Mass631.22
IUPAC Nametert-butyl N-[[3-cyano-4-[6-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-2-pyridinyl]amino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(Nc1nccc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)nc2)c1C#N)C(=O)OC(C)(C)C
InChIInChI=1S/C29H29F4N7O5/c1-27(2,3)44-25(42)40(26(43)45-28(4,5)6)39-23-19(14-34)18(11-12-35-23)16-7-10-22(36-15-16)38-24(41)37-21-13-17(29(31,32)33)8-9-20(21)30/h7-13,15H,1-6H3,(H,35,39)(H2,36,37,38,41)
InChIKeyDOQFWMDAYAVMQO-UHFFFAOYSA-N
XLogP7.32
TPSA158.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.59
LogP ≤ 57.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(5-methyl-2-pyridinyl)urea
CID 71260039
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-pyridin-2-ylurea
CID 141145746
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[5-[2-(1-hydroxycyclopentyl)-1,3-thiazol-5-yl]-2-pyridinyl]urea
CID 68720508
1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 11690518
tert-butyl 3-benzyl-5-[[6-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]oxy]-2-iminobenzimidazole-1-carboxylate
CID 69425421
1-[4-chloro-2-fluoro-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 87771077
N-[2-[(5-bromo-2-pyridinyl)carbamoylamino]-4-(trifluoromethyl)phenyl]acetamide
CID 67329878
1-[4-(2-chloro-3-cyano-4-pyridinyl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 87279969
1-[5-[2-(2-aminopyrimidin-5-yl)ethynyl]-1,3-thiazol-2-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 11350706
2-cyano-N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 63037558
1-[4-[4-amino-6-cyano-7-[(2,2,2-trifluoroethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 87086915
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[2-(1-hydroxycyclopentyl)-1,3-thiazol-5-yl]phenyl]urea
CID 25107117

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-cyano-4-[6-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-2-pyridinyl]amino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[[3-cyano-4-[6-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-2-pyridinyl]amino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 67329746) is tert-butyl N-[[3-cyano-4-[6-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-2-pyridinyl]amino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-cyano-4-[6-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-2-pyridinyl]amino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-cyano-4-[6-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-2-pyridinyl]amino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(Nc1nccc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)nc2)c1C#N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[3-cyano-4-[6-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-2-pyridinyl]amino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is DOQFWMDAYAVMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F4N7O5/c1-27(2,3)44-25(42)40(26(43)45-28(4,5)6)39-23-19(14-34)18(11-12-35-23)16-7-10-22(36-15-16)38-24(41)37-21-13-17(29(31,32)33)8-9-20(21)30/h7-13,15H,1-6H3,(H,35,39)(H2,36,37,38,41).
What are the key properties of tert-butyl N-[[3-cyano-4-[6-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-2-pyridinyl]amino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[[3-cyano-4-[6-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-2-pyridinyl]amino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 631.59 g/mol, XLogP of 7.32, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-cyano-4-[6-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-2-pyridinyl]amino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 67329746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).