2-morpholin-4-ylethyl (4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate

C23H28FN7O4 — CID 90348928

IUPAC2-morpholin-4-ylethyl (4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
SMILESN#C[C@@H]1CCN(C(=O)OCCN2CCOCC2)CC1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C23H28FN7O4/c24-17-1-3-18(4-2-17)27-22-19(21(26)32)14-31(28-22)20-15-30(6-5-16(20)13-25)23(33)35-12-9-29-7-10-34-11-8-29/h1-4,14,16,20H,5-12,15H2,(H2,26,32)(H,27,28)/t16-,20?/m0/s1
InChIKeyMBLXZBBHHJGXHV-DJZRFWRSSA-N
MW485.52 g/mol
LogP1.72
Rot. Bonds7

About 2-morpholin-4-ylethyl (4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate

2-morpholin-4-ylethyl (4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate (PubChem CID 90348928) has the molecular formula C23H28FN7O4 and a molecular weight of 485.52 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl (4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl (4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
PubChem CID90348928
Molecular FormulaC23H28FN7O4
Molecular Weight485.52 g/mol
Exact Mass485.22
IUPAC Name2-morpholin-4-ylethyl (4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
SMILESN#C[C@@H]1CCN(C(=O)OCCN2CCOCC2)CC1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C23H28FN7O4/c24-17-1-3-18(4-2-17)27-22-19(21(26)32)14-31(28-22)20-15-30(6-5-16(20)13-25)23(33)35-12-9-29-7-10-34-11-8-29/h1-4,14,16,20H,5-12,15H2,(H2,26,32)(H,27,28)/t16-,20?/m0/s1
InChIKeyMBLXZBBHHJGXHV-DJZRFWRSSA-N
XLogP1.72
TPSA138.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2,2,2-trifluoroethyl (3S,4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
CID 90343663
2-methylpropyl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
CID 90343781
2,2-dimethylpropyl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
CID 90343418
2-fluoroethyl (3S,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 134154869
1,3-difluoropropan-2-yl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
CID 90343660
3-methoxypropyl (3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 90348908
2-(dimethylamino)ethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 123676488
2-(2-oxopyrrolidin-1-yl)ethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 140650613
oxan-4-yl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 71537859
1-cyclopropylethyl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
CID 90343347
2-methoxyethyl (3S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-ethynylpiperidine-1-carboxylate
CID 129199296
(1-methylpiperidin-4-yl)methyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 90343039

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl (4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate?
The IUPAC name of 2-morpholin-4-ylethyl (4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate (CID 90348928) is 2-morpholin-4-ylethyl (4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate.
What is the SMILES notation for 2-morpholin-4-ylethyl (4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate?
The canonical SMILES for 2-morpholin-4-ylethyl (4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate is N#C[C@@H]1CCN(C(=O)OCCN2CCOCC2)CC1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1.
What is the InChIKey of 2-morpholin-4-ylethyl (4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate?
The InChIKey is MBLXZBBHHJGXHV-DJZRFWRSSA-N. The full InChI is InChI=1S/C23H28FN7O4/c24-17-1-3-18(4-2-17)27-22-19(21(26)32)14-31(28-22)20-15-30(6-5-16(20)13-25)23(33)35-12-9-29-7-10-34-11-8-29/h1-4,14,16,20H,5-12,15H2,(H2,26,32)(H,27,28)/t16-,20?/m0/s1.
What are the key properties of 2-morpholin-4-ylethyl (4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate?
2-morpholin-4-ylethyl (4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate has a molecular weight of 485.52 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl (4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate is sourced from PubChem (CID 90348928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).