methyl (1S)-2-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate

C28H28FN5O3 — CID 145178395

IUPACmethyl (1S)-2-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate
SMILESCCc1cc(C(=O)N2CCn3cccc3C2C)nc2cc(-c3ccc(C4C[C@@H]4C(=O)OC)cc3F)nn12
InChIInChI=1S/C28H28FN5O3/c1-4-18-13-24(27(35)33-11-10-32-9-5-6-25(32)16(33)2)30-26-15-23(31-34(18)26)19-8-7-17(12-22(19)29)20-14-21(20)28(36)37-3/h5-9,12-13,15-16,20-21H,4,10-11,14H2,1-3H3/t16?,20?,21-/m0/s1
InChIKeyJTQHPQISNXQSRE-LFNLJPBCSA-N
MW501.56 g/mol
LogP4.39
Rot. Bonds5

About methyl (1S)-2-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate

methyl (1S)-2-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate (PubChem CID 145178395) has the molecular formula C28H28FN5O3 and a molecular weight of 501.56 g/mol. Its IUPAC name is methyl (1S)-2-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-2-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate
PubChem CID145178395
Molecular FormulaC28H28FN5O3
Molecular Weight501.56 g/mol
Exact Mass501.22
IUPAC Namemethyl (1S)-2-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate
SMILESCCc1cc(C(=O)N2CCn3cccc3C2C)nc2cc(-c3ccc(C4C[C@@H]4C(=O)OC)cc3F)nn12
InChIInChI=1S/C28H28FN5O3/c1-4-18-13-24(27(35)33-11-10-32-9-5-6-25(32)16(33)2)30-26-15-23(31-34(18)26)19-8-7-17(12-22(19)29)20-14-21(20)28(36)37-3/h5-9,12-13,15-16,20-21H,4,10-11,14H2,1-3H3/t16?,20?,21-/m0/s1
InChIKeyJTQHPQISNXQSRE-LFNLJPBCSA-N
XLogP4.39
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (1S)-2-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1S)-2-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl (1S)-2-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate (CID 145178395) is methyl (1S)-2-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl (1S)-2-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl (1S)-2-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate is CCc1cc(C(=O)N2CCn3cccc3C2C)nc2cc(-c3ccc(C4C[C@@H]4C(=O)OC)cc3F)nn12.
What is the InChIKey of methyl (1S)-2-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate?
The InChIKey is JTQHPQISNXQSRE-LFNLJPBCSA-N. The full InChI is InChI=1S/C28H28FN5O3/c1-4-18-13-24(27(35)33-11-10-32-9-5-6-25(32)16(33)2)30-26-15-23(31-34(18)26)19-8-7-17(12-22(19)29)20-14-21(20)28(36)37-3/h5-9,12-13,15-16,20-21H,4,10-11,14H2,1-3H3/t16?,20?,21-/m0/s1.
What are the key properties of methyl (1S)-2-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate?
methyl (1S)-2-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate has a molecular weight of 501.56 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-2-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 145178395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).