tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;(3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1H-pyrazol-4-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide — IUPAC name, SMILES, InChIKey & properties

Name: tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;(3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1H-pyrazol-4-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;(3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1H-pyrazol-4-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;(3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1H-pyrazol-4-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 165048068) has the molecular formula C63H78BClF6N12O8 and a molecular weight of 1291.65 g/mol. Its IUPAC name is tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;(3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1H-pyrazol-4-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name	tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;(3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1H-pyrazol-4-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
PubChem CID	165048068
Molecular Formula	C63H78BClF6N12O8
Molecular Weight	1291.65 g/mol
Exact Mass	1290.58
IUPAC Name	tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;(3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1H-pyrazol-4-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILES	CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(-c2cn[nH]c2)nc(N2CCOCC2)c1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(Cl)nc(N2CCOCC2)c1
InChI	InChI=1S/C26H29F3N6O2.C23H26ClF3N4O2.C14H23BN2O4/c1-17-2-3-21(32-25(36)35-5-4-18(16-35)13-26(27,28)29)12-22(17)19-10-23(20-14-30-31-15-20)33-24(11-19)34-6-8-37-9-7-34;1-15-2-3-18(28-22(32)31-5-4-16(14-31)13-23(25,26)27)12-19(15)17-10-20(24)29-21(11-17)30-6-8-33-9-7-30;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15/h2-3,10-12,14-15,18H,4-9,13,16H2,1H3,(H,30,31)(H,32,36);2-3,10-12,16H,4-9,13-14H2,1H3,(H,28,32);8-9H,1-7H3/t18-;16-;/m00./s1
InChIKey	PFGBWKYPVQIYHG-QCKCWSEZSA-N
XLogP	12.41
TPSA	206.66 Å²
H-Bond Donors	3
H-Bond Acceptors	15
Rotatable Bonds	10
Heavy Atoms	91
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1291.65
LogP ≤ 5	12.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Analyze tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;(3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1H-pyrazol-4-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;(3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1H-pyrazol-4-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The IUPAC name of tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;(3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1H-pyrazol-4-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 165048068) is tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;(3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1H-pyrazol-4-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

What is the SMILES notation for tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;(3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1H-pyrazol-4-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The canonical SMILES for tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;(3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1H-pyrazol-4-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(-c2cn[nH]c2)nc(N2CCOCC2)c1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(Cl)nc(N2CCOCC2)c1.

What is the InChIKey of tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;(3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1H-pyrazol-4-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The InChIKey is PFGBWKYPVQIYHG-QCKCWSEZSA-N. The full InChI is InChI=1S/C26H29F3N6O2.C23H26ClF3N4O2.C14H23BN2O4/c1-17-2-3-21(32-25(36)35-5-4-18(16-35)13-26(27,28)29)12-22(17)19-10-23(20-14-30-31-15-20)33-24(11-19)34-6-8-37-9-7-34;1-15-2-3-18(28-22(32)31-5-4-16(14-31)13-23(25,26)27)12-19(15)17-10-20(24)29-21(11-17)30-6-8-33-9-7-30;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15/h2-3,10-12,14-15,18H,4-9,13,16H2,1H3,(H,30,31)(H,32,36);2-3,10-12,16H,4-9,13-14H2,1H3,(H,28,32);8-9H,1-7H3/t18-;16-;/m00./s1.

What are the key properties of tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;(3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1H-pyrazol-4-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

Where does this data come from?

All data for tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;(3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1H-pyrazol-4-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 165048068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).