tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate

C33H38ClFN6O4 — CID 76603963

IUPACtert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ccc(-c3cc(N(Cc4ccc(Cl)cc4F)C(=O)OC(C)(C)C)n4nccc4n3)cc2)C1
InChIInChI=1S/C33H38ClFN6O4/c1-32(2,3)44-30(42)37-24-14-16-39(20-24)25-11-8-21(9-12-25)27-18-29(41-28(38-27)13-15-36-41)40(31(43)45-33(4,5)6)19-22-7-10-23(34)17-26(22)35/h7-13,15,17-18,24H,14,16,19-20H2,1-6H3,(H,37,42)
InChIKeyBVEJAWPWMZWDPQ-UHFFFAOYSA-N
MW637.16 g/mol
LogP7.23
Rot. Bonds6

About tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate

tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate (PubChem CID 76603963) has the molecular formula C33H38ClFN6O4 and a molecular weight of 637.16 g/mol. Its IUPAC name is tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate
PubChem CID76603963
Molecular FormulaC33H38ClFN6O4
Molecular Weight637.16 g/mol
Exact Mass636.26
IUPAC Nametert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ccc(-c3cc(N(Cc4ccc(Cl)cc4F)C(=O)OC(C)(C)C)n4nccc4n3)cc2)C1
InChIInChI=1S/C33H38ClFN6O4/c1-32(2,3)44-30(42)37-24-14-16-39(20-24)25-11-8-21(9-12-25)27-18-29(41-28(38-27)13-15-36-41)40(31(43)45-33(4,5)6)19-22-7-10-23(34)17-26(22)35/h7-13,15,17-18,24H,14,16,19-20H2,1-6H3,(H,37,42)
InChIKeyBVEJAWPWMZWDPQ-UHFFFAOYSA-N
XLogP7.23
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.16
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate with MolForge

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Related Compounds

(S)-tert-butyl 4-(5-((R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-ylcarbamoyl)-2-methylpiperazine-1-carboxylate
CID 46188930
1-(4-chlorophenyl)-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]urea
CID 58386258
(R)-tert-butyl 4-(5-(2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-ylcarbamoyl)-4-methylpiperidine-1-carboxylate
CID 58386269
(S)-tert-butyl 4-(5-((R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-ylcarbamoyl)-2-methylpiperazine-1-carboxylate
CID 58386282
(R)-tert-butyl 3-(5-(2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-ylcarbamoyl)azetidine-1-carboxylate
CID 58386322
(3S)-N-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpiperazine-1-carboxamide
CID 58386338
methyl N-[1-[5-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]-7-methylimidazo[5,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]carbamate
CID 68191274
US9815842, Example 117
CID 129099678
4-{4-[8-(1-(4-Fluoro-phenyl)-1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridine-2-ylamino]-phenyl}-piperidine-1-carboxylic acid tert-butyl ester
CID 49839492
9-[[4-(3-chloro-5-methylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 129139915
9-[[4-(5-chloro-3-methylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 129140065
US10844067, Example 29
CID 137249624

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate?
The IUPAC name of tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate (CID 76603963) is tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2ccc(-c3cc(N(Cc4ccc(Cl)cc4F)C(=O)OC(C)(C)C)n4nccc4n3)cc2)C1.
What is the InChIKey of tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate?
The InChIKey is BVEJAWPWMZWDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClFN6O4/c1-32(2,3)44-30(42)37-24-14-16-39(20-24)25-11-8-21(9-12-25)27-18-29(41-28(38-27)13-15-36-41)40(31(43)45-33(4,5)6)19-22-7-10-23(34)17-26(22)35/h7-13,15,17-18,24H,14,16,19-20H2,1-6H3,(H,37,42).
What are the key properties of tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate?
tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate has a molecular weight of 637.16 g/mol, XLogP of 7.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate is sourced from PubChem (CID 76603963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).