[(2R)-2-(aminomethyl)-4,4-difluoropyrrolidin-1-yl]-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone

C21H18F2N6OS — CID 134554025

IUPAC[(2R)-2-(aminomethyl)-4,4-difluoropyrrolidin-1-yl]-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone
SMILESNC[C@H]1CC(F)(F)CN1C(=O)c1ccnc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIInChI=1S/C21H18F2N6OS/c22-21(23)9-14(10-24)28(12-21)20(30)13-3-5-25-17(8-13)15-11-26-29-6-4-16(27-19(15)29)18-2-1-7-31-18/h1-8,11,14H,9-10,12,24H2/t14-/m1/s1
InChIKeyGMBVMBJWDMLLKP-CQSZACIVSA-N
MW440.48 g/mol
LogP3.33
Rot. Bonds4

About [(2R)-2-(aminomethyl)-4,4-difluoropyrrolidin-1-yl]-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone

[(2R)-2-(aminomethyl)-4,4-difluoropyrrolidin-1-yl]-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone (PubChem CID 134554025) has the molecular formula C21H18F2N6OS and a molecular weight of 440.48 g/mol. Its IUPAC name is [(2R)-2-(aminomethyl)-4,4-difluoropyrrolidin-1-yl]-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone.

Molecular Properties

Compound Name[(2R)-2-(aminomethyl)-4,4-difluoropyrrolidin-1-yl]-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone
PubChem CID134554025
Molecular FormulaC21H18F2N6OS
Molecular Weight440.48 g/mol
Exact Mass440.12
IUPAC Name[(2R)-2-(aminomethyl)-4,4-difluoropyrrolidin-1-yl]-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone
SMILESNC[C@H]1CC(F)(F)CN1C(=O)c1ccnc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIInChI=1S/C21H18F2N6OS/c22-21(23)9-14(10-24)28(12-21)20(30)13-3-5-25-17(8-13)15-11-26-29-6-4-16(27-19(15)29)18-2-1-7-31-18/h1-8,11,14H,9-10,12,24H2/t14-/m1/s1
InChIKeyGMBVMBJWDMLLKP-CQSZACIVSA-N
XLogP3.33
TPSA89.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(aminomethyl)-4,4-difluoropyrrolidin-1-yl]-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone?
The IUPAC name of [(2R)-2-(aminomethyl)-4,4-difluoropyrrolidin-1-yl]-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone (CID 134554025) is [(2R)-2-(aminomethyl)-4,4-difluoropyrrolidin-1-yl]-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone.
What is the SMILES notation for [(2R)-2-(aminomethyl)-4,4-difluoropyrrolidin-1-yl]-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone?
The canonical SMILES for [(2R)-2-(aminomethyl)-4,4-difluoropyrrolidin-1-yl]-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone is NC[C@H]1CC(F)(F)CN1C(=O)c1ccnc(-c2cnn3ccc(-c4cccs4)nc23)c1.
What is the InChIKey of [(2R)-2-(aminomethyl)-4,4-difluoropyrrolidin-1-yl]-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone?
The InChIKey is GMBVMBJWDMLLKP-CQSZACIVSA-N. The full InChI is InChI=1S/C21H18F2N6OS/c22-21(23)9-14(10-24)28(12-21)20(30)13-3-5-25-17(8-13)15-11-26-29-6-4-16(27-19(15)29)18-2-1-7-31-18/h1-8,11,14H,9-10,12,24H2/t14-/m1/s1.
What are the key properties of [(2R)-2-(aminomethyl)-4,4-difluoropyrrolidin-1-yl]-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone?
[(2R)-2-(aminomethyl)-4,4-difluoropyrrolidin-1-yl]-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone has a molecular weight of 440.48 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(aminomethyl)-4,4-difluoropyrrolidin-1-yl]-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone is sourced from PubChem (CID 134554025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).