tert-butyl 4-[4-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzoyl]-3-(1-methylpyrazol-4-yl)piperazine-1-carboxylate

C28H38N6O4 — CID 167526010

IUPACtert-butyl 4-[4-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzoyl]-3-(1-methylpyrazol-4-yl)piperazine-1-carboxylate
SMILESCn1cc(C2CN(C(=O)OC(C)(C)C)CCN2C(=O)c2ccc(NC(=O)C3CC3)cc2N2CCCC2)cn1
InChIInChI=1S/C28H38N6O4/c1-28(2,3)38-27(37)33-13-14-34(24(18-33)20-16-29-31(4)17-20)26(36)22-10-9-21(30-25(35)19-7-8-19)15-23(22)32-11-5-6-12-32/h9-10,15-17,19,24H,5-8,11-14,18H2,1-4H3,(H,30,35)
InChIKeyIKALCLOOACPBBM-UHFFFAOYSA-N
MW522.65 g/mol
LogP3.80
Rot. Bonds5

About tert-butyl 4-[4-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzoyl]-3-(1-methylpyrazol-4-yl)piperazine-1-carboxylate

tert-butyl 4-[4-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzoyl]-3-(1-methylpyrazol-4-yl)piperazine-1-carboxylate (PubChem CID 167526010) has the molecular formula C28H38N6O4 and a molecular weight of 522.65 g/mol. Its IUPAC name is tert-butyl 4-[4-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzoyl]-3-(1-methylpyrazol-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzoyl]-3-(1-methylpyrazol-4-yl)piperazine-1-carboxylate
PubChem CID167526010
Molecular FormulaC28H38N6O4
Molecular Weight522.65 g/mol
Exact Mass522.30
IUPAC Nametert-butyl 4-[4-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzoyl]-3-(1-methylpyrazol-4-yl)piperazine-1-carboxylate
SMILESCn1cc(C2CN(C(=O)OC(C)(C)C)CCN2C(=O)c2ccc(NC(=O)C3CC3)cc2N2CCCC2)cn1
InChIInChI=1S/C28H38N6O4/c1-28(2,3)38-27(37)33-13-14-34(24(18-33)20-16-29-31(4)17-20)26(36)22-10-9-21(30-25(35)19-7-8-19)15-23(22)32-11-5-6-12-32/h9-10,15-17,19,24H,5-8,11-14,18H2,1-4H3,(H,30,35)
InChIKeyIKALCLOOACPBBM-UHFFFAOYSA-N
XLogP3.80
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[4-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzoyl]-3-(1-methylpyrazol-4-yl)piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)benzoyl]-3-(1-methylpyrazol-4-yl)piperazine-1-carboxylate
CID 157036360
tert-butyl 4-[2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)benzoyl]-3-pyridin-2-ylpiperazine-1-carboxylate
CID 157036076
tert-butyl (3S)-3-(3-cyanophenyl)-4-[4-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzoyl]piperazine-1-carboxylate
CID 170160230
tert-butyl 4-[2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)benzoyl]piperazine-1-carboxylate
CID 157036231
N-[3-(azepan-1-yl)-4-(4-methyl-2-phenylpiperazine-1-carbonyl)phenyl]cyclopropanecarboxamide
CID 157036127
N-[4-[2-(4-fluorophenyl)-4-methylpiperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide
CID 167526089
N-[4-[(2S)-2-phenylpyrrolidine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide
CID 170160660
N-[3-(azepan-1-yl)-4-(4-methyl-2-pyridin-2-ylpiperazine-1-carbonyl)phenyl]cyclopropanecarboxamide
CID 157036238
N-[3-(azepan-1-yl)-4-(piperidine-1-carbonyl)phenyl]cyclopropanecarboxamide
CID 53146022
N-[3-(azepan-1-yl)-4-[2-(hydroxymethyl)-4-methylpiperazine-1-carbonyl]phenyl]cyclopropanecarboxamide
CID 157036289
N-[3-(azepan-1-yl)-4-(4-pyridin-3-ylpiperazine-1-carbonyl)phenyl]cyclopropanecarboxamide
CID 157036100
N-[4-[(2S)-2-(3-chloro-5-methylphenyl)piperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide
CID 170160603

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzoyl]-3-(1-methylpyrazol-4-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzoyl]-3-(1-methylpyrazol-4-yl)piperazine-1-carboxylate (CID 167526010) is tert-butyl 4-[4-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzoyl]-3-(1-methylpyrazol-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzoyl]-3-(1-methylpyrazol-4-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzoyl]-3-(1-methylpyrazol-4-yl)piperazine-1-carboxylate is Cn1cc(C2CN(C(=O)OC(C)(C)C)CCN2C(=O)c2ccc(NC(=O)C3CC3)cc2N2CCCC2)cn1.
What is the InChIKey of tert-butyl 4-[4-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzoyl]-3-(1-methylpyrazol-4-yl)piperazine-1-carboxylate?
The InChIKey is IKALCLOOACPBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O4/c1-28(2,3)38-27(37)33-13-14-34(24(18-33)20-16-29-31(4)17-20)26(36)22-10-9-21(30-25(35)19-7-8-19)15-23(22)32-11-5-6-12-32/h9-10,15-17,19,24H,5-8,11-14,18H2,1-4H3,(H,30,35).
What are the key properties of tert-butyl 4-[4-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzoyl]-3-(1-methylpyrazol-4-yl)piperazine-1-carboxylate?
tert-butyl 4-[4-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzoyl]-3-(1-methylpyrazol-4-yl)piperazine-1-carboxylate has a molecular weight of 522.65 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzoyl]-3-(1-methylpyrazol-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 167526010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).