tert-butyl N-[[(3S,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanocyclohexyl]methyl]carbamate

C23H29FN6O3 — CID 89471086

IUPACtert-butyl N-[[(3S,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanocyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CC[C@H](C#N)[C@@H](n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)C1
InChIInChI=1S/C23H29FN6O3/c1-23(2,3)33-22(32)27-12-14-4-5-15(11-25)19(10-14)30-13-18(20(26)31)21(29-30)28-17-8-6-16(24)7-9-17/h6-9,13-15,19H,4-5,10,12H2,1-3H3,(H2,26,31)(H,27,32)(H,28,29)/t14?,15-,19+/m1/s1
InChIKeyWQKMTXUBORNDIB-ZDAZJVQBSA-N
MW456.52 g/mol
LogP3.87
Rot. Bonds6

About tert-butyl N-[[(3S,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanocyclohexyl]methyl]carbamate

tert-butyl N-[[(3S,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanocyclohexyl]methyl]carbamate (PubChem CID 89471086) has the molecular formula C23H29FN6O3 and a molecular weight of 456.52 g/mol. Its IUPAC name is tert-butyl N-[[(3S,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanocyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3S,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanocyclohexyl]methyl]carbamate
PubChem CID89471086
Molecular FormulaC23H29FN6O3
Molecular Weight456.52 g/mol
Exact Mass456.23
IUPAC Nametert-butyl N-[[(3S,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanocyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CC[C@H](C#N)[C@@H](n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)C1
InChIInChI=1S/C23H29FN6O3/c1-23(2,3)33-22(32)27-12-14-4-5-15(11-25)19(10-14)30-13-18(20(26)31)21(29-30)28-17-8-6-16(24)7-9-17/h6-9,13-15,19H,4-5,10,12H2,1-3H3,(H2,26,31)(H,27,32)(H,28,29)/t14?,15-,19+/m1/s1
InChIKeyWQKMTXUBORNDIB-ZDAZJVQBSA-N
XLogP3.87
TPSA135.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 90343486
2,2-dimethylpropyl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
CID 90343418
tert-butyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-4-cyanocyclohexane-1-carboxylate
CID 89464552
1-[(2S,4S)-4-amino-2-cyanocyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90367381
1-[(3S,4R)-4-cyano-1-[[3-(2-hydroxypropan-2-yl)cyclobutyl]methyl]piperidin-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90343783
1-[(1S)-2-cyano-4-methylcyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 130286232
1-[(1S,2S,4S)-2-cyano-4-(methylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89471480
1-[(1S,4R)-2-cyano-4-hydroxycyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 130284723
cis-methyl (1S,3S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexane-1-carboxylate
CID 90367168
1-[(3S,4S)-3-cyanopiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90343443
1-[(3R)-3-cyano-1-[(3-methoxycyclobutyl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 129199253
1-[(3S)-4-cyanothiolan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90350624

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3S,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanocyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(3S,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanocyclohexyl]methyl]carbamate (CID 89471086) is tert-butyl N-[[(3S,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanocyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(3S,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanocyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(3S,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanocyclohexyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CC[C@H](C#N)[C@@H](n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)C1.
What is the InChIKey of tert-butyl N-[[(3S,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanocyclohexyl]methyl]carbamate?
The InChIKey is WQKMTXUBORNDIB-ZDAZJVQBSA-N. The full InChI is InChI=1S/C23H29FN6O3/c1-23(2,3)33-22(32)27-12-14-4-5-15(11-25)19(10-14)30-13-18(20(26)31)21(29-30)28-17-8-6-16(24)7-9-17/h6-9,13-15,19H,4-5,10,12H2,1-3H3,(H2,26,31)(H,27,32)(H,28,29)/t14?,15-,19+/m1/s1.
What are the key properties of tert-butyl N-[[(3S,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanocyclohexyl]methyl]carbamate?
tert-butyl N-[[(3S,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanocyclohexyl]methyl]carbamate has a molecular weight of 456.52 g/mol, XLogP of 3.87, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3S,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanocyclohexyl]methyl]carbamate is sourced from PubChem (CID 89471086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).