tert-butyl-[2-[4-(6-chloro-4-fluoro-3-pyridinyl)pyrazol-1-yl]ethyl]carbamic acid;tert-butyl N-[2-[4-(6-chloro-4-fluoro-3-pyridinyl)pyrazol-1-yl]ethyl]-N-methylcarbamate

C31H38Cl2F2N8O4 — CID 175947852

IUPACtert-butyl-[2-[4-(6-chloro-4-fluoro-3-pyridinyl)pyrazol-1-yl]ethyl]carbamic acid;tert-butyl N-[2-[4-(6-chloro-4-fluoro-3-pyridinyl)pyrazol-1-yl]ethyl]-N-methylcarbamate
SMILESCC(C)(C)N(CCn1cc(-c2cnc(Cl)cc2F)cn1)C(=O)O.CN(CCn1cc(-c2cnc(Cl)cc2F)cn1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H20ClFN4O2.C15H18ClFN4O2/c1-16(2,3)24-15(23)21(4)5-6-22-10-11(8-20-22)12-9-19-14(17)7-13(12)18;1-15(2,3)21(14(22)23)5-4-20-9-10(7-19-20)11-8-18-13(16)6-12(11)17/h7-10H,5-6H2,1-4H3;6-9H,4-5H2,1-3H3,(H,22,23)
InChIKeyPNCFJPGMQVLRPO-UHFFFAOYSA-N
MW695.60 g/mol
LogP7.12
Rot. Bonds8

About tert-butyl-[2-[4-(6-chloro-4-fluoro-3-pyridinyl)pyrazol-1-yl]ethyl]carbamic acid;tert-butyl N-[2-[4-(6-chloro-4-fluoro-3-pyridinyl)pyrazol-1-yl]ethyl]-N-methylcarbamate

tert-butyl-[2-[4-(6-chloro-4-fluoro-3-pyridinyl)pyrazol-1-yl]ethyl]carbamic acid;tert-butyl N-[2-[4-(6-chloro-4-fluoro-3-pyridinyl)pyrazol-1-yl]ethyl]-N-methylcarbamate (PubChem CID 175947852) has the molecular formula C31H38Cl2F2N8O4 and a molecular weight of 695.60 g/mol. Its IUPAC name is tert-butyl-[2-[4-(6-chloro-4-fluoro-3-pyridinyl)pyrazol-1-yl]ethyl]carbamic acid;tert-butyl N-[2-[4-(6-chloro-4-fluoro-3-pyridinyl)pyrazol-1-yl]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl-[2-[4-(6-chloro-4-fluoro-3-pyridinyl)pyrazol-1-yl]ethyl]carbamic acid;tert-butyl N-[2-[4-(6-chloro-4-fluoro-3-pyridinyl)pyrazol-1-yl]ethyl]-N-methylcarbamate
PubChem CID175947852
Molecular FormulaC31H38Cl2F2N8O4
Molecular Weight695.60 g/mol
Exact Mass694.24
IUPAC Nametert-butyl-[2-[4-(6-chloro-4-fluoro-3-pyridinyl)pyrazol-1-yl]ethyl]carbamic acid;tert-butyl N-[2-[4-(6-chloro-4-fluoro-3-pyridinyl)pyrazol-1-yl]ethyl]-N-methylcarbamate
SMILESCC(C)(C)N(CCn1cc(-c2cnc(Cl)cc2F)cn1)C(=O)O.CN(CCn1cc(-c2cnc(Cl)cc2F)cn1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H20ClFN4O2.C15H18ClFN4O2/c1-16(2,3)24-15(23)21(4)5-6-22-10-11(8-20-22)12-9-19-14(17)7-13(12)18;1-15(2,3)21(14(22)23)5-4-20-9-10(7-19-20)11-8-18-13(16)6-12(11)17/h7-10H,5-6H2,1-4H3;6-9H,4-5H2,1-3H3,(H,22,23)
InChIKeyPNCFJPGMQVLRPO-UHFFFAOYSA-N
XLogP7.12
TPSA131.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.60
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl-[2-[4-(6-chloro-4-fluoro-3-pyridinyl)pyrazol-1-yl]ethyl]carbamic acid;tert-butyl N-[2-[4-(6-chloro-4-fluoro-3-pyridinyl)pyrazol-1-yl]ethyl]-N-methylcarbamate with MolForge

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Related Compounds

tert-butyl N-[2-[4-[6-[[6-amino-2-(difluoromethyl)pyrimidin-4-yl]amino]-4-fluoro-3-pyridinyl]pyrazol-1-yl]ethyl]-N-methylcarbamate
CID 175947827
tert-butyl N-[2-[4-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-methylcarbamate
CID 59457747
tert-butyl (3S)-3-[[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-pyridinyl]-methylamino]pyrrolidine-1-carboxylate
CID 176977239
tert-butyl N-[2-[4-(6-hydroxyquinolin-3-yl)pyrazol-1-yl]ethyl]-N-methylcarbamate;methane;[3-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrazol-4-yl]quinolin-6-yl] acetate
CID 159542551
2-fluoro-4-methyl-5-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]benzoic acid
CID 171906097
tert-butyl N-[(3S,5S)-1-[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-pyridinyl]-5-fluoropiperidin-3-yl]carbamate
CID 172626995
tert-butyl N-[2-[4-(2-ethynyl-4,5-difluorophenyl)pyrazol-1-yl]ethyl]carbamate
CID 172909538
tert-butyl N-tert-butyl-N-[2-[(6-chloro-3-pyridinyl)amino]ethyl]carbamate
CID 107445970
tert-butyl N-[3-[4-(4-amino-2-chloro-3-methylphenyl)pyrazol-1-yl]propyl]carbamate
CID 171916573
(2R)-3-[3-chloro-4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]-2-hydroxypropanoic acid
CID 129250706
tert-butyl 3-[4-(4-fluoro-6-methyl-3-pyridinyl)pyrazol-1-yl]azetidine-1-carboxylate
CID 169247288
2-methoxyethyl N-[2-[4-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-tert-butylcarbamate
CID 140541186

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[4-(6-chloro-4-fluoro-3-pyridinyl)pyrazol-1-yl]ethyl]carbamic acid;tert-butyl N-[2-[4-(6-chloro-4-fluoro-3-pyridinyl)pyrazol-1-yl]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl-[2-[4-(6-chloro-4-fluoro-3-pyridinyl)pyrazol-1-yl]ethyl]carbamic acid;tert-butyl N-[2-[4-(6-chloro-4-fluoro-3-pyridinyl)pyrazol-1-yl]ethyl]-N-methylcarbamate (CID 175947852) is tert-butyl-[2-[4-(6-chloro-4-fluoro-3-pyridinyl)pyrazol-1-yl]ethyl]carbamic acid;tert-butyl N-[2-[4-(6-chloro-4-fluoro-3-pyridinyl)pyrazol-1-yl]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl-[2-[4-(6-chloro-4-fluoro-3-pyridinyl)pyrazol-1-yl]ethyl]carbamic acid;tert-butyl N-[2-[4-(6-chloro-4-fluoro-3-pyridinyl)pyrazol-1-yl]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl-[2-[4-(6-chloro-4-fluoro-3-pyridinyl)pyrazol-1-yl]ethyl]carbamic acid;tert-butyl N-[2-[4-(6-chloro-4-fluoro-3-pyridinyl)pyrazol-1-yl]ethyl]-N-methylcarbamate is CC(C)(C)N(CCn1cc(-c2cnc(Cl)cc2F)cn1)C(=O)O.CN(CCn1cc(-c2cnc(Cl)cc2F)cn1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl-[2-[4-(6-chloro-4-fluoro-3-pyridinyl)pyrazol-1-yl]ethyl]carbamic acid;tert-butyl N-[2-[4-(6-chloro-4-fluoro-3-pyridinyl)pyrazol-1-yl]ethyl]-N-methylcarbamate?
The InChIKey is PNCFJPGMQVLRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN4O2.C15H18ClFN4O2/c1-16(2,3)24-15(23)21(4)5-6-22-10-11(8-20-22)12-9-19-14(17)7-13(12)18;1-15(2,3)21(14(22)23)5-4-20-9-10(7-19-20)11-8-18-13(16)6-12(11)17/h7-10H,5-6H2,1-4H3;6-9H,4-5H2,1-3H3,(H,22,23).
What are the key properties of tert-butyl-[2-[4-(6-chloro-4-fluoro-3-pyridinyl)pyrazol-1-yl]ethyl]carbamic acid;tert-butyl N-[2-[4-(6-chloro-4-fluoro-3-pyridinyl)pyrazol-1-yl]ethyl]-N-methylcarbamate?
tert-butyl-[2-[4-(6-chloro-4-fluoro-3-pyridinyl)pyrazol-1-yl]ethyl]carbamic acid;tert-butyl N-[2-[4-(6-chloro-4-fluoro-3-pyridinyl)pyrazol-1-yl]ethyl]-N-methylcarbamate has a molecular weight of 695.60 g/mol, XLogP of 7.12, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[4-(6-chloro-4-fluoro-3-pyridinyl)pyrazol-1-yl]ethyl]carbamic acid;tert-butyl N-[2-[4-(6-chloro-4-fluoro-3-pyridinyl)pyrazol-1-yl]ethyl]-N-methylcarbamate is sourced from PubChem (CID 175947852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).