ethyl 2-[(1R,5S)-3-[7-[2-methylpropyl-[(1S)-1-phenylethyl]amino]-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate

C34H36F3N5O3 — CID 134280723

IUPACethyl 2-[(1R,5S)-3-[7-[2-methylpropyl-[(1S)-1-phenylethyl]amino]-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate
SMILESCCOC(=O)CC1[C@H]2CN(C(=O)c3cc4nc(-c5cc(F)c(F)c(F)c5)cc(N(CC(C)C)[C@@H](C)c5ccccc5)n4n3)C[C@@H]12
InChIInChI=1S/C34H36F3N5O3/c1-5-45-32(43)13-23-24-17-40(18-25(23)24)34(44)29-14-30-38-28(22-11-26(35)33(37)27(36)12-22)15-31(42(30)39-29)41(16-19(2)3)20(4)21-9-7-6-8-10-21/h6-12,14-15,19-20,23-25H,5,13,16-18H2,1-4H3/t20-,23?,24-,25+/m0/s1
InChIKeyPWIXIMITEMVMSV-HTIDIIIKSA-N
MW619.69 g/mol
LogP6.31
Rot. Bonds10

About ethyl 2-[(1R,5S)-3-[7-[2-methylpropyl-[(1S)-1-phenylethyl]amino]-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate

ethyl 2-[(1R,5S)-3-[7-[2-methylpropyl-[(1S)-1-phenylethyl]amino]-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate (PubChem CID 134280723) has the molecular formula C34H36F3N5O3 and a molecular weight of 619.69 g/mol. Its IUPAC name is ethyl 2-[(1R,5S)-3-[7-[2-methylpropyl-[(1S)-1-phenylethyl]amino]-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,5S)-3-[7-[2-methylpropyl-[(1S)-1-phenylethyl]amino]-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate
PubChem CID134280723
Molecular FormulaC34H36F3N5O3
Molecular Weight619.69 g/mol
Exact Mass619.28
IUPAC Nameethyl 2-[(1R,5S)-3-[7-[2-methylpropyl-[(1S)-1-phenylethyl]amino]-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate
SMILESCCOC(=O)CC1[C@H]2CN(C(=O)c3cc4nc(-c5cc(F)c(F)c(F)c5)cc(N(CC(C)C)[C@@H](C)c5ccccc5)n4n3)C[C@@H]12
InChIInChI=1S/C34H36F3N5O3/c1-5-45-32(43)13-23-24-17-40(18-25(23)24)34(44)29-14-30-38-28(22-11-26(35)33(37)27(36)12-22)15-31(42(30)39-29)41(16-19(2)3)20(4)21-9-7-6-8-10-21/h6-12,14-15,19-20,23-25H,5,13,16-18H2,1-4H3/t20-,23?,24-,25+/m0/s1
InChIKeyPWIXIMITEMVMSV-HTIDIIIKSA-N
XLogP6.31
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.69
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze ethyl 2-[(1R,5S)-3-[7-[2-methylpropyl-[(1S)-1-phenylethyl]amino]-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,5S)-3-[7-[2-methylpropyl-[(1S)-1-phenylethyl]amino]-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate?
The IUPAC name of ethyl 2-[(1R,5S)-3-[7-[2-methylpropyl-[(1S)-1-phenylethyl]amino]-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate (CID 134280723) is ethyl 2-[(1R,5S)-3-[7-[2-methylpropyl-[(1S)-1-phenylethyl]amino]-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate.
What is the SMILES notation for ethyl 2-[(1R,5S)-3-[7-[2-methylpropyl-[(1S)-1-phenylethyl]amino]-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate?
The canonical SMILES for ethyl 2-[(1R,5S)-3-[7-[2-methylpropyl-[(1S)-1-phenylethyl]amino]-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate is CCOC(=O)CC1[C@H]2CN(C(=O)c3cc4nc(-c5cc(F)c(F)c(F)c5)cc(N(CC(C)C)[C@@H](C)c5ccccc5)n4n3)C[C@@H]12.
What is the InChIKey of ethyl 2-[(1R,5S)-3-[7-[2-methylpropyl-[(1S)-1-phenylethyl]amino]-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate?
The InChIKey is PWIXIMITEMVMSV-HTIDIIIKSA-N. The full InChI is InChI=1S/C34H36F3N5O3/c1-5-45-32(43)13-23-24-17-40(18-25(23)24)34(44)29-14-30-38-28(22-11-26(35)33(37)27(36)12-22)15-31(42(30)39-29)41(16-19(2)3)20(4)21-9-7-6-8-10-21/h6-12,14-15,19-20,23-25H,5,13,16-18H2,1-4H3/t20-,23?,24-,25+/m0/s1.
What are the key properties of ethyl 2-[(1R,5S)-3-[7-[2-methylpropyl-[(1S)-1-phenylethyl]amino]-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate?
ethyl 2-[(1R,5S)-3-[7-[2-methylpropyl-[(1S)-1-phenylethyl]amino]-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate has a molecular weight of 619.69 g/mol, XLogP of 6.31, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,5S)-3-[7-[2-methylpropyl-[(1S)-1-phenylethyl]amino]-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate is sourced from PubChem (CID 134280723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).