6-cyclopropyl-N-[5-(2,2-difluoropropylcarbamoyl)-1-methylpyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide

C20H21F2N9O2 — CID 54760194

IUPAC6-cyclopropyl-N-[5-(2,2-difluoropropylcarbamoyl)-1-methylpyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
SMILESCn1ncc(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)c1C(=O)NCC(C)(F)F
InChIInChI=1S/C20H21F2N9O2/c1-20(21,22)9-26-19(33)16-14(8-27-31(16)2)30-18(32)15-17(28-12-5-23-10-24-6-12)25-7-13(29-15)11-3-4-11/h5-8,10-11H,3-4,9H2,1-2H3,(H,25,28)(H,26,33)(H,30,32)
InChIKeyNMCIHFSHIWUWSG-UHFFFAOYSA-N
MW457.45 g/mol
LogP2.26
Rot. Bonds8

About 6-cyclopropyl-N-[5-(2,2-difluoropropylcarbamoyl)-1-methylpyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide

6-cyclopropyl-N-[5-(2,2-difluoropropylcarbamoyl)-1-methylpyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide (PubChem CID 54760194) has the molecular formula C20H21F2N9O2 and a molecular weight of 457.45 g/mol. Its IUPAC name is 6-cyclopropyl-N-[5-(2,2-difluoropropylcarbamoyl)-1-methylpyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide.

Molecular Properties

Compound Name6-cyclopropyl-N-[5-(2,2-difluoropropylcarbamoyl)-1-methylpyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
PubChem CID54760194
Molecular FormulaC20H21F2N9O2
Molecular Weight457.45 g/mol
Exact Mass457.18
IUPAC Name6-cyclopropyl-N-[5-(2,2-difluoropropylcarbamoyl)-1-methylpyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
SMILESCn1ncc(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)c1C(=O)NCC(C)(F)F
InChIInChI=1S/C20H21F2N9O2/c1-20(21,22)9-26-19(33)16-14(8-27-31(16)2)30-18(32)15-17(28-12-5-23-10-24-6-12)25-7-13(29-15)11-3-4-11/h5-8,10-11H,3-4,9H2,1-2H3,(H,25,28)(H,26,33)(H,30,32)
InChIKeyNMCIHFSHIWUWSG-UHFFFAOYSA-N
XLogP2.26
TPSA139.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-N-[5-(2,2-difluoropropylcarbamoyl)-1-methylpyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The IUPAC name of 6-cyclopropyl-N-[5-(2,2-difluoropropylcarbamoyl)-1-methylpyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide (CID 54760194) is 6-cyclopropyl-N-[5-(2,2-difluoropropylcarbamoyl)-1-methylpyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide.
What is the SMILES notation for 6-cyclopropyl-N-[5-(2,2-difluoropropylcarbamoyl)-1-methylpyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The canonical SMILES for 6-cyclopropyl-N-[5-(2,2-difluoropropylcarbamoyl)-1-methylpyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide is Cn1ncc(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)c1C(=O)NCC(C)(F)F.
What is the InChIKey of 6-cyclopropyl-N-[5-(2,2-difluoropropylcarbamoyl)-1-methylpyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The InChIKey is NMCIHFSHIWUWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N9O2/c1-20(21,22)9-26-19(33)16-14(8-27-31(16)2)30-18(32)15-17(28-12-5-23-10-24-6-12)25-7-13(29-15)11-3-4-11/h5-8,10-11H,3-4,9H2,1-2H3,(H,25,28)(H,26,33)(H,30,32).
What are the key properties of 6-cyclopropyl-N-[5-(2,2-difluoropropylcarbamoyl)-1-methylpyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
6-cyclopropyl-N-[5-(2,2-difluoropropylcarbamoyl)-1-methylpyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide has a molecular weight of 457.45 g/mol, XLogP of 2.26, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-N-[5-(2,2-difluoropropylcarbamoyl)-1-methylpyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide is sourced from PubChem (CID 54760194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).