N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N,3-dimethyl-1,2-oxazole-5-carboxamide

C16H20FN5O2 — CID 128973793

IUPACN-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N,3-dimethyl-1,2-oxazole-5-carboxamide
SMILESCc1cc(C(=O)N(C)C[C@@H]2C[C@H](F)CN2Cc2cncnc2)on1
InChIInChI=1S/C16H20FN5O2/c1-11-3-15(24-20-11)16(23)21(2)9-14-4-13(17)8-22(14)7-12-5-18-10-19-6-12/h3,5-6,10,13-14H,4,7-9H2,1-2H3/t13-,14-/m0/s1
InChIKeyLLKNCNSLIDUMEZ-KBPBESRZSA-N
MW333.37 g/mol
LogP1.46
Rot. Bonds5

About N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N,3-dimethyl-1,2-oxazole-5-carboxamide

N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N,3-dimethyl-1,2-oxazole-5-carboxamide (PubChem CID 128973793) has the molecular formula C16H20FN5O2 and a molecular weight of 333.37 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N,3-dimethyl-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N,3-dimethyl-1,2-oxazole-5-carboxamide
PubChem CID128973793
Molecular FormulaC16H20FN5O2
Molecular Weight333.37 g/mol
Exact Mass333.16
IUPAC NameN-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N,3-dimethyl-1,2-oxazole-5-carboxamide
SMILESCc1cc(C(=O)N(C)C[C@@H]2C[C@H](F)CN2Cc2cncnc2)on1
InChIInChI=1S/C16H20FN5O2/c1-11-3-15(24-20-11)16(23)21(2)9-14-4-13(17)8-22(14)7-12-5-18-10-19-6-12/h3,5-6,10,13-14H,4,7-9H2,1-2H3/t13-,14-/m0/s1
InChIKeyLLKNCNSLIDUMEZ-KBPBESRZSA-N
XLogP1.46
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N,3-dimethyl-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N,3-dimethyl-1,2-oxazole-5-carboxamide (CID 128973793) is N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N,3-dimethyl-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N,3-dimethyl-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N,3-dimethyl-1,2-oxazole-5-carboxamide is Cc1cc(C(=O)N(C)C[C@@H]2C[C@H](F)CN2Cc2cncnc2)on1.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N,3-dimethyl-1,2-oxazole-5-carboxamide?
The InChIKey is LLKNCNSLIDUMEZ-KBPBESRZSA-N. The full InChI is InChI=1S/C16H20FN5O2/c1-11-3-15(24-20-11)16(23)21(2)9-14-4-13(17)8-22(14)7-12-5-18-10-19-6-12/h3,5-6,10,13-14H,4,7-9H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N,3-dimethyl-1,2-oxazole-5-carboxamide?
N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N,3-dimethyl-1,2-oxazole-5-carboxamide has a molecular weight of 333.37 g/mol, XLogP of 1.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N,3-dimethyl-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 128973793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).