N-(4-tert-butylphenyl)-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyrazin-2-ylpropan-2-yl]-4-methoxypyrrolidine-2-carboxamide

C29H39F2N5O3 — CID 156893071

IUPACN-(4-tert-butylphenyl)-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyrazin-2-ylpropan-2-yl]-4-methoxypyrrolidine-2-carboxamide
SMILESCOC1CNC(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C)(C(=O)NC2CCC(F)(F)CC2)c2cnccn2)C1
InChIInChI=1S/C29H39F2N5O3/c1-27(2,3)19-6-8-21(9-7-19)36(25(37)23-16-22(39-5)17-34-23)28(4,24-18-32-14-15-33-24)26(38)35-20-10-12-29(30,31)13-11-20/h6-9,14-15,18,20,22-23,34H,10-13,16-17H2,1-5H3,(H,35,38)
InChIKeyCUMFVYNABKRAEP-UHFFFAOYSA-N
MW543.66 g/mol
LogP4.09
Rot. Bonds7

About N-(4-tert-butylphenyl)-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyrazin-2-ylpropan-2-yl]-4-methoxypyrrolidine-2-carboxamide

N-(4-tert-butylphenyl)-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyrazin-2-ylpropan-2-yl]-4-methoxypyrrolidine-2-carboxamide (PubChem CID 156893071) has the molecular formula C29H39F2N5O3 and a molecular weight of 543.66 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyrazin-2-ylpropan-2-yl]-4-methoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyrazin-2-ylpropan-2-yl]-4-methoxypyrrolidine-2-carboxamide
PubChem CID156893071
Molecular FormulaC29H39F2N5O3
Molecular Weight543.66 g/mol
Exact Mass543.30
IUPAC NameN-(4-tert-butylphenyl)-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyrazin-2-ylpropan-2-yl]-4-methoxypyrrolidine-2-carboxamide
SMILESCOC1CNC(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C)(C(=O)NC2CCC(F)(F)CC2)c2cnccn2)C1
InChIInChI=1S/C29H39F2N5O3/c1-27(2,3)19-6-8-21(9-7-19)36(25(37)23-16-22(39-5)17-34-23)28(4,24-18-32-14-15-33-24)26(38)35-20-10-12-29(30,31)13-11-20/h6-9,14-15,18,20,22-23,34H,10-13,16-17H2,1-5H3,(H,35,38)
InChIKeyCUMFVYNABKRAEP-UHFFFAOYSA-N
XLogP4.09
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.66
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-tert-butylphenyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-methoxypyrrolidine-2-carboxamide
CID 166041090
N-(4-tert-butylphenyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 156893200
1-cyano-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
CID 156893675
2-(4-tert-butyl-N-methylanilino)-N-(4,4-difluorocyclohexyl)-2-pyrazin-2-ylacetamide;4-hydroxypyrrolidine-2-carbaldehyde
CID 156893633
N-(4-tert-butylphenyl)-N-[1-(4-cyano-3-pyridinyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 156892921
N-(4-cyclopropyl-2-fluorophenyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-[4-(trifluoromethyl)-3-pyridinyl]ethyl]-4-methoxypyrrolidine-2-carboxamide
CID 166040902
(2R,4R)-N-(4-tert-butylphenyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 166040440
(2R,4R)-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-N-[1,1,1-trifluoro-3-(4-methyl-3-oxopiperazin-1-yl)-3-oxo-2-pyrazin-2-ylpropan-2-yl]pyrrolidine-2-carboxamide
CID 166040693
N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-phenylmethoxypyrrolidine-2-carboxamide
CID 166040188
(2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-[1-(trifluoromethyl)cyclopropyl]anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide
CID 168511483
2-[N-(2-chloroacetyl)-4-(1,2-oxazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide
CID 162533838
2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide
CID 174176831

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyrazin-2-ylpropan-2-yl]-4-methoxypyrrolidine-2-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyrazin-2-ylpropan-2-yl]-4-methoxypyrrolidine-2-carboxamide (CID 156893071) is N-(4-tert-butylphenyl)-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyrazin-2-ylpropan-2-yl]-4-methoxypyrrolidine-2-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyrazin-2-ylpropan-2-yl]-4-methoxypyrrolidine-2-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyrazin-2-ylpropan-2-yl]-4-methoxypyrrolidine-2-carboxamide is COC1CNC(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C)(C(=O)NC2CCC(F)(F)CC2)c2cnccn2)C1.
What is the InChIKey of N-(4-tert-butylphenyl)-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyrazin-2-ylpropan-2-yl]-4-methoxypyrrolidine-2-carboxamide?
The InChIKey is CUMFVYNABKRAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39F2N5O3/c1-27(2,3)19-6-8-21(9-7-19)36(25(37)23-16-22(39-5)17-34-23)28(4,24-18-32-14-15-33-24)26(38)35-20-10-12-29(30,31)13-11-20/h6-9,14-15,18,20,22-23,34H,10-13,16-17H2,1-5H3,(H,35,38).
What are the key properties of N-(4-tert-butylphenyl)-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyrazin-2-ylpropan-2-yl]-4-methoxypyrrolidine-2-carboxamide?
N-(4-tert-butylphenyl)-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyrazin-2-ylpropan-2-yl]-4-methoxypyrrolidine-2-carboxamide has a molecular weight of 543.66 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyrazin-2-ylpropan-2-yl]-4-methoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 156893071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).