tert-butyl 4-[4-[6-amino-5-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate

C28H31ClN6O2 — CID 141450033

IUPACtert-butyl 4-[4-[6-amino-5-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc(N)c(-c4ccc(-c5ccc(Cl)cc5)[nH]4)c3)cn2)CC1
InChIInChI=1S/C28H31ClN6O2/c1-28(2,3)37-27(36)34-12-10-22(11-13-34)35-17-20(16-32-35)19-14-23(26(30)31-15-19)25-9-8-24(33-25)18-4-6-21(29)7-5-18/h4-9,14-17,22,33H,10-13H2,1-3H3,(H2,30,31)
InChIKeyQVJUIMLPBBJURV-UHFFFAOYSA-N
MW519.05 g/mol
LogP6.41
Rot. Bonds4

About tert-butyl 4-[4-[6-amino-5-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[6-amino-5-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 141450033) has the molecular formula C28H31ClN6O2 and a molecular weight of 519.05 g/mol. Its IUPAC name is tert-butyl 4-[4-[6-amino-5-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[6-amino-5-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID141450033
Molecular FormulaC28H31ClN6O2
Molecular Weight519.05 g/mol
Exact Mass518.22
IUPAC Nametert-butyl 4-[4-[6-amino-5-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc(N)c(-c4ccc(-c5ccc(Cl)cc5)[nH]4)c3)cn2)CC1
InChIInChI=1S/C28H31ClN6O2/c1-28(2,3)37-27(36)34-12-10-22(11-13-34)35-17-20(16-32-35)19-14-23(26(30)31-15-19)25-9-8-24(33-25)18-4-6-21(29)7-5-18/h4-9,14-17,22,33H,10-13H2,1-3H3,(H2,30,31)
InChIKeyQVJUIMLPBBJURV-UHFFFAOYSA-N
XLogP6.41
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.05
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1,1-Dimethylethyl 6-[[2-chloro-4-(3-pyridinyl)phenyl]amino]-2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate
CID 66546905
Tert-butyl 6-(2-chloroanilino)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
CID 68291366
8-[2-Amino-3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 74222104
8-[2-Amino-3-chloro-5-(1-methylindazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 74222108
Tert-butyl 6-[2-chloro-4-(1-methylpyrazol-4-yl)anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
CID 76313983
Tert-butyl 6-(2-chloro-4-pyrazin-2-ylanilino)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
CID 76335737
Tert-butyl 6-(2-chloro-4-pyrimidin-5-ylanilino)-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
CID 76335738
1-[(1R)-1-(4-chlorophenyl)ethyl]-3-[3-(2-methylpyridin-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 71555390
1-[(4-chlorophenyl)methyl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 71555461
1-[(1R)-1-(4-chlorophenyl)ethyl]-3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 71555838
1-[(1R)-1-(4-chlorophenyl)propyl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 92044746
1-[2-(4-chlorophenyl)propan-2-yl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 71554798

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[6-amino-5-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[6-amino-5-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 141450033) is tert-butyl 4-[4-[6-amino-5-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[6-amino-5-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[6-amino-5-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc(N)c(-c4ccc(-c5ccc(Cl)cc5)[nH]4)c3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[4-[6-amino-5-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is QVJUIMLPBBJURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN6O2/c1-28(2,3)37-27(36)34-12-10-22(11-13-34)35-17-20(16-32-35)19-14-23(26(30)31-15-19)25-9-8-24(33-25)18-4-6-21(29)7-5-18/h4-9,14-17,22,33H,10-13H2,1-3H3,(H2,30,31).
What are the key properties of tert-butyl 4-[4-[6-amino-5-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[6-amino-5-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 519.05 g/mol, XLogP of 6.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[6-amino-5-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 141450033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).