N-(2,2-difluoroethyl)-1-[4-(4-methoxyanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide

C18H21F2N5O2 — CID 134797255

IUPACN-(2,2-difluoroethyl)-1-[4-(4-methoxyanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(Nc2ccnc(N3CCCC3C(=O)NCC(F)F)n2)cc1
InChIInChI=1S/C18H21F2N5O2/c1-27-13-6-4-12(5-7-13)23-16-8-9-21-18(24-16)25-10-2-3-14(25)17(26)22-11-15(19)20/h4-9,14-15H,2-3,10-11H2,1H3,(H,22,26)(H,21,23,24)
InChIKeyQDACFSREBJYDCW-UHFFFAOYSA-N
MW377.40 g/mol
LogP2.58
Rot. Bonds7

About N-(2,2-difluoroethyl)-1-[4-(4-methoxyanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide

N-(2,2-difluoroethyl)-1-[4-(4-methoxyanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide (PubChem CID 134797255) has the molecular formula C18H21F2N5O2 and a molecular weight of 377.40 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-1-[4-(4-methoxyanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-1-[4-(4-methoxyanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide
PubChem CID134797255
Molecular FormulaC18H21F2N5O2
Molecular Weight377.40 g/mol
Exact Mass377.17
IUPAC NameN-(2,2-difluoroethyl)-1-[4-(4-methoxyanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(Nc2ccnc(N3CCCC3C(=O)NCC(F)F)n2)cc1
InChIInChI=1S/C18H21F2N5O2/c1-27-13-6-4-12(5-7-13)23-16-8-9-21-18(24-16)25-10-2-3-14(25)17(26)22-11-15(19)20/h4-9,14-15H,2-3,10-11H2,1H3,(H,22,26)(H,21,23,24)
InChIKeyQDACFSREBJYDCW-UHFFFAOYSA-N
XLogP2.58
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-1-[4-(4-methoxyanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of N-(2,2-difluoroethyl)-1-[4-(4-methoxyanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide (CID 134797255) is N-(2,2-difluoroethyl)-1-[4-(4-methoxyanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-1-[4-(4-methoxyanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-(2,2-difluoroethyl)-1-[4-(4-methoxyanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide is COc1ccc(Nc2ccnc(N3CCCC3C(=O)NCC(F)F)n2)cc1.
What is the InChIKey of N-(2,2-difluoroethyl)-1-[4-(4-methoxyanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is QDACFSREBJYDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N5O2/c1-27-13-6-4-12(5-7-13)23-16-8-9-21-18(24-16)25-10-2-3-14(25)17(26)22-11-15(19)20/h4-9,14-15H,2-3,10-11H2,1H3,(H,22,26)(H,21,23,24).
What are the key properties of N-(2,2-difluoroethyl)-1-[4-(4-methoxyanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide?
N-(2,2-difluoroethyl)-1-[4-(4-methoxyanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 377.40 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-1-[4-(4-methoxyanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134797255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).