tert-butyl N-[[1-[(3-carbamoylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-6-yl]methyl]carbamate

C27H30F3N5O3 — CID 169043710

IUPACtert-butyl N-[[1-[(3-carbamoylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-6-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1Cc2c(cnn2Cc2cccc(C(N)=O)c2)N(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C27H30F3N5O3/c1-26(2,3)38-25(37)32-13-18-12-22-23(34(15-18)21-9-7-20(8-10-21)27(28,29)30)14-33-35(22)16-17-5-4-6-19(11-17)24(31)36/h4-11,14,18H,12-13,15-16H2,1-3H3,(H2,31,36)(H,32,37)
InChIKeyTUVNFHLLEAZRCY-UHFFFAOYSA-N
MW529.56 g/mol
LogP4.88
Rot. Bonds6

About tert-butyl N-[[1-[(3-carbamoylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-6-yl]methyl]carbamate

tert-butyl N-[[1-[(3-carbamoylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-6-yl]methyl]carbamate (PubChem CID 169043710) has the molecular formula C27H30F3N5O3 and a molecular weight of 529.56 g/mol. Its IUPAC name is tert-butyl N-[[1-[(3-carbamoylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-6-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[(3-carbamoylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-6-yl]methyl]carbamate
PubChem CID169043710
Molecular FormulaC27H30F3N5O3
Molecular Weight529.56 g/mol
Exact Mass529.23
IUPAC Nametert-butyl N-[[1-[(3-carbamoylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-6-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1Cc2c(cnn2Cc2cccc(C(N)=O)c2)N(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C27H30F3N5O3/c1-26(2,3)38-25(37)32-13-18-12-22-23(34(15-18)21-9-7-20(8-10-21)27(28,29)30)14-33-35(22)16-17-5-4-6-19(11-17)24(31)36/h4-11,14,18H,12-13,15-16H2,1-3H3,(H2,31,36)(H,32,37)
InChIKeyTUVNFHLLEAZRCY-UHFFFAOYSA-N
XLogP4.88
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.56
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[5-carbamoyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]carbamate
CID 163236042
tert-butyl N-[[(2S)-1-[(3-carbamoylphenyl)methyl]piperidin-2-yl]methyl]carbamate
CID 94375785
tert-butyl N-[2-(3-carbamoylphenyl)ethyl]carbamate
CID 137389832
tert-butyl N-[[4-methyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]carbamate
CID 168965853
N-[[2-[[3-(nitrosomethyl)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-6-yl]methyl]prop-2-enamide
CID 168965809
tert-butyl N-[[4-[6-[4-(trifluoromethyl)pyrazol-1-yl]indazol-2-yl]cyclohexyl]methyl]carbamate
CID 171469271
tert-butyl (E)-4-oxo-4-[[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methylamino]but-2-enoate
CID 168965790
tert-butyl N-[[3-(3-carbamoylphenyl)phenyl]methyl]carbamate
CID 141438103
tert-butyl N-[2-oxo-2-[[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methylamino]ethyl]carbamate
CID 108916563
N-[[(3S)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]prop-2-enamide
CID 170679886
1-[5-benzyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]-N-methylmethanamine
CID 163236000
butyl N-[[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]carbamate
CID 175895011

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[(3-carbamoylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-6-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[(3-carbamoylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-6-yl]methyl]carbamate (CID 169043710) is tert-butyl N-[[1-[(3-carbamoylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-6-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[(3-carbamoylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-6-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[(3-carbamoylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-6-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1Cc2c(cnn2Cc2cccc(C(N)=O)c2)N(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of tert-butyl N-[[1-[(3-carbamoylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-6-yl]methyl]carbamate?
The InChIKey is TUVNFHLLEAZRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O3/c1-26(2,3)38-25(37)32-13-18-12-22-23(34(15-18)21-9-7-20(8-10-21)27(28,29)30)14-33-35(22)16-17-5-4-6-19(11-17)24(31)36/h4-11,14,18H,12-13,15-16H2,1-3H3,(H2,31,36)(H,32,37).
What are the key properties of tert-butyl N-[[1-[(3-carbamoylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-6-yl]methyl]carbamate?
tert-butyl N-[[1-[(3-carbamoylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-6-yl]methyl]carbamate has a molecular weight of 529.56 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[(3-carbamoylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-6-yl]methyl]carbamate is sourced from PubChem (CID 169043710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).