1-cyclopropylethyl (4R)-4-amino-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]piperidine-1-carboxylate

C21H27FN6O3 — CID 144556534

IUPAC1-cyclopropylethyl (4R)-4-amino-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(OC(=O)N1CC[C@@H](N)C(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)C1)C1CC1
InChIInChI=1S/C21H27FN6O3/c1-12(13-2-3-13)31-21(30)27-9-8-17(23)18(11-27)28-10-16(19(24)29)20(26-28)25-15-6-4-14(22)5-7-15/h4-7,10,12-13,17-18H,2-3,8-9,11,23H2,1H3,(H2,24,29)(H,25,26)/t12?,17-,18?/m1/s1
InChIKeyGSFNVMZEEFCTAR-AFSSOGTRSA-N
MW430.48 g/mol
LogP2.37
Rot. Bonds6

About 1-cyclopropylethyl (4R)-4-amino-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]piperidine-1-carboxylate

1-cyclopropylethyl (4R)-4-amino-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 144556534) has the molecular formula C21H27FN6O3 and a molecular weight of 430.48 g/mol. Its IUPAC name is 1-cyclopropylethyl (4R)-4-amino-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name1-cyclopropylethyl (4R)-4-amino-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID144556534
Molecular FormulaC21H27FN6O3
Molecular Weight430.48 g/mol
Exact Mass430.21
IUPAC Name1-cyclopropylethyl (4R)-4-amino-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(OC(=O)N1CC[C@@H](N)C(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)C1)C1CC1
InChIInChI=1S/C21H27FN6O3/c1-12(13-2-3-13)31-21(30)27-9-8-17(23)18(11-27)28-10-16(19(24)29)20(26-28)25-15-6-4-14(22)5-7-15/h4-7,10,12-13,17-18H,2-3,8-9,11,23H2,1H3,(H2,24,29)(H,25,26)/t12?,17-,18?/m1/s1
InChIKeyGSFNVMZEEFCTAR-AFSSOGTRSA-N
XLogP2.37
TPSA128.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-cyclopropylethyl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
CID 90343347
1,3-difluoropropan-2-yl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
CID 90343660
2-methylpropyl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
CID 90343781
2,2,2-trifluoroethyl (3S,4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-methylpiperidine-1-carboxylate
CID 129199273
oxan-4-yl (3R,4S)-3-amino-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]piperidine-1-carboxylate
CID 129199208
2-methoxyethyl (3S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-ethynylpiperidine-1-carboxylate
CID 129199296
2-fluoroethyl (3S,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-ethenylpiperidine-1-carboxylate
CID 89470861
2,2,2-trifluoroethyl (3S,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-ethenylpiperidine-1-carboxylate
CID 129199272
2,2-dimethylpropyl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
CID 90343418
tert-butyl (3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 90343486
2,2,2-trifluoroethyl (3S,4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
CID 90343663
(1-methylpiperidin-4-yl) (3S,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 90343745

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropylethyl (4R)-4-amino-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of 1-cyclopropylethyl (4R)-4-amino-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]piperidine-1-carboxylate (CID 144556534) is 1-cyclopropylethyl (4R)-4-amino-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for 1-cyclopropylethyl (4R)-4-amino-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for 1-cyclopropylethyl (4R)-4-amino-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]piperidine-1-carboxylate is CC(OC(=O)N1CC[C@@H](N)C(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)C1)C1CC1.
What is the InChIKey of 1-cyclopropylethyl (4R)-4-amino-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is GSFNVMZEEFCTAR-AFSSOGTRSA-N. The full InChI is InChI=1S/C21H27FN6O3/c1-12(13-2-3-13)31-21(30)27-9-8-17(23)18(11-27)28-10-16(19(24)29)20(26-28)25-15-6-4-14(22)5-7-15/h4-7,10,12-13,17-18H,2-3,8-9,11,23H2,1H3,(H2,24,29)(H,25,26)/t12?,17-,18?/m1/s1.
What are the key properties of 1-cyclopropylethyl (4R)-4-amino-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]piperidine-1-carboxylate?
1-cyclopropylethyl (4R)-4-amino-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 430.48 g/mol, XLogP of 2.37, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropylethyl (4R)-4-amino-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 144556534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).