(2S)-4,4-difluoro-N-[(6-morpholin-4-ylpyrimidin-4-yl)methyl]pyrrolidine-2-carboxamide

C14H19F2N5O2 — CID 70753717

IUPAC(2S)-4,4-difluoro-N-[(6-morpholin-4-ylpyrimidin-4-yl)methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(N2CCOCC2)ncn1)[C@@H]1CC(F)(F)CN1
InChIInChI=1S/C14H19F2N5O2/c15-14(16)6-11(18-8-14)13(22)17-7-10-5-12(20-9-19-10)21-1-3-23-4-2-21/h5,9,11,18H,1-4,6-8H2,(H,17,22)/t11-/m0/s1
InChIKeyPAYBMZPBECHBPS-NSHDSACASA-N
MW327.34 g/mol
LogP-0.07
Rot. Bonds4

About (2S)-4,4-difluoro-N-[(6-morpholin-4-ylpyrimidin-4-yl)methyl]pyrrolidine-2-carboxamide

(2S)-4,4-difluoro-N-[(6-morpholin-4-ylpyrimidin-4-yl)methyl]pyrrolidine-2-carboxamide (PubChem CID 70753717) has the molecular formula C14H19F2N5O2 and a molecular weight of 327.34 g/mol. Its IUPAC name is (2S)-4,4-difluoro-N-[(6-morpholin-4-ylpyrimidin-4-yl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4,4-difluoro-N-[(6-morpholin-4-ylpyrimidin-4-yl)methyl]pyrrolidine-2-carboxamide
PubChem CID70753717
Molecular FormulaC14H19F2N5O2
Molecular Weight327.34 g/mol
Exact Mass327.15
IUPAC Name(2S)-4,4-difluoro-N-[(6-morpholin-4-ylpyrimidin-4-yl)methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(N2CCOCC2)ncn1)[C@@H]1CC(F)(F)CN1
InChIInChI=1S/C14H19F2N5O2/c15-14(16)6-11(18-8-14)13(22)17-7-10-5-12(20-9-19-10)21-1-3-23-4-2-21/h5,9,11,18H,1-4,6-8H2,(H,17,22)/t11-/m0/s1
InChIKeyPAYBMZPBECHBPS-NSHDSACASA-N
XLogP-0.07
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-difluoro-N-[(6-morpholin-4-ylpyrimidin-4-yl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-4,4-difluoro-N-[(6-morpholin-4-ylpyrimidin-4-yl)methyl]pyrrolidine-2-carboxamide (CID 70753717) is (2S)-4,4-difluoro-N-[(6-morpholin-4-ylpyrimidin-4-yl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-4,4-difluoro-N-[(6-morpholin-4-ylpyrimidin-4-yl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-4,4-difluoro-N-[(6-morpholin-4-ylpyrimidin-4-yl)methyl]pyrrolidine-2-carboxamide is O=C(NCc1cc(N2CCOCC2)ncn1)[C@@H]1CC(F)(F)CN1.
What is the InChIKey of (2S)-4,4-difluoro-N-[(6-morpholin-4-ylpyrimidin-4-yl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is PAYBMZPBECHBPS-NSHDSACASA-N. The full InChI is InChI=1S/C14H19F2N5O2/c15-14(16)6-11(18-8-14)13(22)17-7-10-5-12(20-9-19-10)21-1-3-23-4-2-21/h5,9,11,18H,1-4,6-8H2,(H,17,22)/t11-/m0/s1.
What are the key properties of (2S)-4,4-difluoro-N-[(6-morpholin-4-ylpyrimidin-4-yl)methyl]pyrrolidine-2-carboxamide?
(2S)-4,4-difluoro-N-[(6-morpholin-4-ylpyrimidin-4-yl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 327.34 g/mol, XLogP of -0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4-difluoro-N-[(6-morpholin-4-ylpyrimidin-4-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70753717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).