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

C18H21F2N5O — CID 134797531

IUPACN-(2,2-difluoroethyl)-1-[4-(4-methylanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide
SMILESCc1ccc(Nc2ccnc(N3CCCC3C(=O)NCC(F)F)n2)cc1
InChIInChI=1S/C18H21F2N5O/c1-12-4-6-13(7-5-12)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)
InChIKeyDPNLBRMWAKPJBV-UHFFFAOYSA-N
MW361.40 g/mol
LogP2.88
Rot. Bonds6

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

N-(2,2-difluoroethyl)-1-[4-(4-methylanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide (PubChem CID 134797531) has the molecular formula C18H21F2N5O and a molecular weight of 361.40 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-1-[4-(4-methylanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-1-[4-(4-methylanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide
PubChem CID134797531
Molecular FormulaC18H21F2N5O
Molecular Weight361.40 g/mol
Exact Mass361.17
IUPAC NameN-(2,2-difluoroethyl)-1-[4-(4-methylanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide
SMILESCc1ccc(Nc2ccnc(N3CCCC3C(=O)NCC(F)F)n2)cc1
InChIInChI=1S/C18H21F2N5O/c1-12-4-6-13(7-5-12)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)
InChIKeyDPNLBRMWAKPJBV-UHFFFAOYSA-N
XLogP2.88
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Pf-03814735
CID 51346455
Ff-10101
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C-1368
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8M7Ewm4fye
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2-cyano-4-(cyclohexylamino)-N-{2-[4-(pyrrolidin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
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2-cyano-4-[(2,2-dimethylpropyl)amino]-N-{2-[4-(pyrrolidin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
CID 16108903
Bms-681
CID 68764898
Imanixil
CID 216289
Pyrido[2,3-d]pyrimidin-7-one 19
CID 5330346
Syk Inhibitor II
CID 9549296
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(pyrimidin-2-yl)phenyl]ethyl]amino}pentanamide
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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-1-[4-(4-methylanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of N-(2,2-difluoroethyl)-1-[4-(4-methylanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide (CID 134797531) is N-(2,2-difluoroethyl)-1-[4-(4-methylanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-1-[4-(4-methylanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-(2,2-difluoroethyl)-1-[4-(4-methylanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide is Cc1ccc(Nc2ccnc(N3CCCC3C(=O)NCC(F)F)n2)cc1.
What is the InChIKey of N-(2,2-difluoroethyl)-1-[4-(4-methylanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is DPNLBRMWAKPJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N5O/c1-12-4-6-13(7-5-12)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-methylanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide?
N-(2,2-difluoroethyl)-1-[4-(4-methylanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 361.40 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-1-[4-(4-methylanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134797531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).