N-[6-(azetidine-1-carbonyl)-2,3-difluorophenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide

C22H19F2N7O2 — CID 58548234

IUPACN-[6-(azetidine-1-carbonyl)-2,3-difluorophenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
SMILESO=C(Nc1c(C(=O)N2CCC2)ccc(F)c1F)c1nc(C2CC2)cnc1Nc1cncnc1
InChIInChI=1S/C22H19F2N7O2/c23-15-5-4-14(22(33)31-6-1-7-31)18(17(15)24)30-21(32)19-20(28-13-8-25-11-26-9-13)27-10-16(29-19)12-2-3-12/h4-5,8-12H,1-3,6-7H2,(H,27,28)(H,30,32)
InChIKeyBLEDRZXVUCXCDG-UHFFFAOYSA-N
MW451.44 g/mol
LogP3.26
Rot. Bonds6

About N-[6-(azetidine-1-carbonyl)-2,3-difluorophenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide

N-[6-(azetidine-1-carbonyl)-2,3-difluorophenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide (PubChem CID 58548234) has the molecular formula C22H19F2N7O2 and a molecular weight of 451.44 g/mol. Its IUPAC name is N-[6-(azetidine-1-carbonyl)-2,3-difluorophenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[6-(azetidine-1-carbonyl)-2,3-difluorophenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
PubChem CID58548234
Molecular FormulaC22H19F2N7O2
Molecular Weight451.44 g/mol
Exact Mass451.16
IUPAC NameN-[6-(azetidine-1-carbonyl)-2,3-difluorophenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
SMILESO=C(Nc1c(C(=O)N2CCC2)ccc(F)c1F)c1nc(C2CC2)cnc1Nc1cncnc1
InChIInChI=1S/C22H19F2N7O2/c23-15-5-4-14(22(33)31-6-1-7-31)18(17(15)24)30-21(32)19-20(28-13-8-25-11-26-9-13)27-10-16(29-19)12-2-3-12/h4-5,8-12H,1-3,6-7H2,(H,27,28)(H,30,32)
InChIKeyBLEDRZXVUCXCDG-UHFFFAOYSA-N
XLogP3.26
TPSA113.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.44
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-(azetidine-1-carbonyl)-2,3-difluorophenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The IUPAC name of N-[6-(azetidine-1-carbonyl)-2,3-difluorophenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide (CID 58548234) is N-[6-(azetidine-1-carbonyl)-2,3-difluorophenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide.
What is the SMILES notation for N-[6-(azetidine-1-carbonyl)-2,3-difluorophenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The canonical SMILES for N-[6-(azetidine-1-carbonyl)-2,3-difluorophenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide is O=C(Nc1c(C(=O)N2CCC2)ccc(F)c1F)c1nc(C2CC2)cnc1Nc1cncnc1.
What is the InChIKey of N-[6-(azetidine-1-carbonyl)-2,3-difluorophenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The InChIKey is BLEDRZXVUCXCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N7O2/c23-15-5-4-14(22(33)31-6-1-7-31)18(17(15)24)30-21(32)19-20(28-13-8-25-11-26-9-13)27-10-16(29-19)12-2-3-12/h4-5,8-12H,1-3,6-7H2,(H,27,28)(H,30,32).
What are the key properties of N-[6-(azetidine-1-carbonyl)-2,3-difluorophenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
N-[6-(azetidine-1-carbonyl)-2,3-difluorophenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide has a molecular weight of 451.44 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(azetidine-1-carbonyl)-2,3-difluorophenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide is sourced from PubChem (CID 58548234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).