tert-butyl (1S,3S,4S)-4-[4-carbamoyl-3-[(2-fluoro-4-pyridinyl)amino]pyrazol-1-yl]-3-isocyanocyclohexane-1-carboxylate

C21H25FN6O3 — CID 123673851

IUPACtert-butyl (1S,3S,4S)-4-[4-carbamoyl-3-[(2-fluoro-4-pyridinyl)amino]pyrazol-1-yl]-3-isocyanocyclohexane-1-carboxylate
SMILES[C-]#[N+][C@H]1C[C@@H](C(=O)OC(C)(C)C)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccnc(F)c2)n1
InChIInChI=1S/C21H25FN6O3/c1-21(2,3)31-20(30)12-5-6-16(15(9-12)24-4)28-11-14(18(23)29)19(27-28)26-13-7-8-25-17(22)10-13/h7-8,10-12,15-16H,5-6,9H2,1-3H3,(H2,23,29)(H,25,26,27)/t12-,15-,16-/m0/s1
InChIKeyPQSIAJOGRSXMIY-RCBQFDQVSA-N
MW428.47 g/mol
LogP3.23
Rot. Bonds5

About tert-butyl (1S,3S,4S)-4-[4-carbamoyl-3-[(2-fluoro-4-pyridinyl)amino]pyrazol-1-yl]-3-isocyanocyclohexane-1-carboxylate

tert-butyl (1S,3S,4S)-4-[4-carbamoyl-3-[(2-fluoro-4-pyridinyl)amino]pyrazol-1-yl]-3-isocyanocyclohexane-1-carboxylate (PubChem CID 123673851) has the molecular formula C21H25FN6O3 and a molecular weight of 428.47 g/mol. Its IUPAC name is tert-butyl (1S,3S,4S)-4-[4-carbamoyl-3-[(2-fluoro-4-pyridinyl)amino]pyrazol-1-yl]-3-isocyanocyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,3S,4S)-4-[4-carbamoyl-3-[(2-fluoro-4-pyridinyl)amino]pyrazol-1-yl]-3-isocyanocyclohexane-1-carboxylate
PubChem CID123673851
Molecular FormulaC21H25FN6O3
Molecular Weight428.47 g/mol
Exact Mass428.20
IUPAC Nametert-butyl (1S,3S,4S)-4-[4-carbamoyl-3-[(2-fluoro-4-pyridinyl)amino]pyrazol-1-yl]-3-isocyanocyclohexane-1-carboxylate
SMILES[C-]#[N+][C@H]1C[C@@H](C(=O)OC(C)(C)C)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccnc(F)c2)n1
InChIInChI=1S/C21H25FN6O3/c1-21(2,3)31-20(30)12-5-6-16(15(9-12)24-4)28-11-14(18(23)29)19(27-28)26-13-7-8-25-17(22)10-13/h7-8,10-12,15-16H,5-6,9H2,1-3H3,(H2,23,29)(H,25,26,27)/t12-,15-,16-/m0/s1
InChIKeyPQSIAJOGRSXMIY-RCBQFDQVSA-N
XLogP3.23
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

tert-butyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-4-cyanocyclohexane-1-carboxylate
CID 89464552
1-[(1S,2S,4R)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 90367291
1-[(4S)-4-cyanothiolan-3-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 90348942
1-[(3R,4R)-3-cyanooxan-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 90343582
1-[(3R,4R)-4-cyano-1,1-dihydroxythiolan-3-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 90343770
cis-methyl (1S,3S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexane-1-carboxylate
CID 90367168
1-[(2R,3S)-4-cyano-2-methyloxan-3-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 90350610
2-[4-[[4-carbamoyl-1-[(1S,2S)-2-isocyanocyclohexyl]pyrazol-3-yl]amino]phenyl]acetic acid
CID 91819703
1-(2-cyano-1-cyclopropylethyl)-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 71538223
3-(4-methylanilino)-1-[(1S,2S,4S)-2-methyl-4-(2,2,2-trifluoroethylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide
CID 144556167
1-[(1S)-2-cyanocyclohexyl]-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]pyrazole-4-carboxamide
CID 130285533
tert-butyl N-[[(3S,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanocyclohexyl]methyl]carbamate
CID 89471086

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3S,4S)-4-[4-carbamoyl-3-[(2-fluoro-4-pyridinyl)amino]pyrazol-1-yl]-3-isocyanocyclohexane-1-carboxylate?
The IUPAC name of tert-butyl (1S,3S,4S)-4-[4-carbamoyl-3-[(2-fluoro-4-pyridinyl)amino]pyrazol-1-yl]-3-isocyanocyclohexane-1-carboxylate (CID 123673851) is tert-butyl (1S,3S,4S)-4-[4-carbamoyl-3-[(2-fluoro-4-pyridinyl)amino]pyrazol-1-yl]-3-isocyanocyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl (1S,3S,4S)-4-[4-carbamoyl-3-[(2-fluoro-4-pyridinyl)amino]pyrazol-1-yl]-3-isocyanocyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl (1S,3S,4S)-4-[4-carbamoyl-3-[(2-fluoro-4-pyridinyl)amino]pyrazol-1-yl]-3-isocyanocyclohexane-1-carboxylate is [C-]#[N+][C@H]1C[C@@H](C(=O)OC(C)(C)C)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccnc(F)c2)n1.
What is the InChIKey of tert-butyl (1S,3S,4S)-4-[4-carbamoyl-3-[(2-fluoro-4-pyridinyl)amino]pyrazol-1-yl]-3-isocyanocyclohexane-1-carboxylate?
The InChIKey is PQSIAJOGRSXMIY-RCBQFDQVSA-N. The full InChI is InChI=1S/C21H25FN6O3/c1-21(2,3)31-20(30)12-5-6-16(15(9-12)24-4)28-11-14(18(23)29)19(27-28)26-13-7-8-25-17(22)10-13/h7-8,10-12,15-16H,5-6,9H2,1-3H3,(H2,23,29)(H,25,26,27)/t12-,15-,16-/m0/s1.
What are the key properties of tert-butyl (1S,3S,4S)-4-[4-carbamoyl-3-[(2-fluoro-4-pyridinyl)amino]pyrazol-1-yl]-3-isocyanocyclohexane-1-carboxylate?
tert-butyl (1S,3S,4S)-4-[4-carbamoyl-3-[(2-fluoro-4-pyridinyl)amino]pyrazol-1-yl]-3-isocyanocyclohexane-1-carboxylate has a molecular weight of 428.47 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,3S,4S)-4-[4-carbamoyl-3-[(2-fluoro-4-pyridinyl)amino]pyrazol-1-yl]-3-isocyanocyclohexane-1-carboxylate is sourced from PubChem (CID 123673851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).