N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazin-2-yl]-2-pyridinyl]acetamide

C22H22F2N8O2 — CID 175990877

IUPACN-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazin-2-yl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Nc2ccnc(C(C)(F)F)n2)c(-c2cnc(N3C[C@@H]4C[C@H]3CO4)cn2)cn1
InChIInChI=1S/C22H22F2N8O2/c1-12(33)29-19-6-16(30-18-3-4-25-21(31-18)22(2,23)24)15(7-27-19)17-8-28-20(9-26-17)32-10-14-5-13(32)11-34-14/h3-4,6-9,13-14H,5,10-11H2,1-2H3,(H2,25,27,29,30,31,33)/t13-,14-/m0/s1
InChIKeyIRBQRQWUPWKILV-KBPBESRZSA-N
MW468.47 g/mol
LogP3.12
Rot. Bonds6

About N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazin-2-yl]-2-pyridinyl]acetamide

N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazin-2-yl]-2-pyridinyl]acetamide (PubChem CID 175990877) has the molecular formula C22H22F2N8O2 and a molecular weight of 468.47 g/mol. Its IUPAC name is N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazin-2-yl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazin-2-yl]-2-pyridinyl]acetamide
PubChem CID175990877
Molecular FormulaC22H22F2N8O2
Molecular Weight468.47 g/mol
Exact Mass468.18
IUPAC NameN-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazin-2-yl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Nc2ccnc(C(C)(F)F)n2)c(-c2cnc(N3C[C@@H]4C[C@H]3CO4)cn2)cn1
InChIInChI=1S/C22H22F2N8O2/c1-12(33)29-19-6-16(30-18-3-4-25-21(31-18)22(2,23)24)15(7-27-19)17-8-28-20(9-26-17)32-10-14-5-13(32)11-34-14/h3-4,6-9,13-14H,5,10-11H2,1-2H3,(H2,25,27,29,30,31,33)/t13-,14-/m0/s1
InChIKeyIRBQRQWUPWKILV-KBPBESRZSA-N
XLogP3.12
TPSA118.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazin-2-yl]-2-pyridinyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazin-2-yl]-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazin-2-yl]-2-pyridinyl]acetamide (CID 175990877) is N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazin-2-yl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazin-2-yl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazin-2-yl]-2-pyridinyl]acetamide is CC(=O)Nc1cc(Nc2ccnc(C(C)(F)F)n2)c(-c2cnc(N3C[C@@H]4C[C@H]3CO4)cn2)cn1.
What is the InChIKey of N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazin-2-yl]-2-pyridinyl]acetamide?
The InChIKey is IRBQRQWUPWKILV-KBPBESRZSA-N. The full InChI is InChI=1S/C22H22F2N8O2/c1-12(33)29-19-6-16(30-18-3-4-25-21(31-18)22(2,23)24)15(7-27-19)17-8-28-20(9-26-17)32-10-14-5-13(32)11-34-14/h3-4,6-9,13-14H,5,10-11H2,1-2H3,(H2,25,27,29,30,31,33)/t13-,14-/m0/s1.
What are the key properties of N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazin-2-yl]-2-pyridinyl]acetamide?
N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazin-2-yl]-2-pyridinyl]acetamide has a molecular weight of 468.47 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazin-2-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 175990877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).