N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-3-pyrazol-1-ylpropanamide

C18H26FN7O — CID 128991265

IUPACN-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-3-pyrazol-1-ylpropanamide
SMILESCN(C[C@@H]1C[C@H](F)CN1c1ccnc(N(C)C)n1)C(=O)CCn1cccn1
InChIInChI=1S/C18H26FN7O/c1-23(2)18-20-8-5-16(22-18)26-12-14(19)11-15(26)13-24(3)17(27)6-10-25-9-4-7-21-25/h4-5,7-9,14-15H,6,10-13H2,1-3H3/t14-,15-/m0/s1
InChIKeyHKITUXDNTRRIBB-GJZGRUSLSA-N
MW375.45 g/mol
LogP1.20
Rot. Bonds7

About N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-3-pyrazol-1-ylpropanamide

N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-3-pyrazol-1-ylpropanamide (PubChem CID 128991265) has the molecular formula C18H26FN7O and a molecular weight of 375.45 g/mol. Its IUPAC name is N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-3-pyrazol-1-ylpropanamide.

Molecular Properties

Compound NameN-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-3-pyrazol-1-ylpropanamide
PubChem CID128991265
Molecular FormulaC18H26FN7O
Molecular Weight375.45 g/mol
Exact Mass375.22
IUPAC NameN-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-3-pyrazol-1-ylpropanamide
SMILESCN(C[C@@H]1C[C@H](F)CN1c1ccnc(N(C)C)n1)C(=O)CCn1cccn1
InChIInChI=1S/C18H26FN7O/c1-23(2)18-20-8-5-16(22-18)26-12-14(19)11-15(26)13-24(3)17(27)6-10-25-9-4-7-21-25/h4-5,7-9,14-15H,6,10-13H2,1-3H3/t14-,15-/m0/s1
InChIKeyHKITUXDNTRRIBB-GJZGRUSLSA-N
XLogP1.20
TPSA70.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-3-pyrazol-1-ylpropanamide?
The IUPAC name of N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-3-pyrazol-1-ylpropanamide (CID 128991265) is N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-3-pyrazol-1-ylpropanamide.
What is the SMILES notation for N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-3-pyrazol-1-ylpropanamide?
The canonical SMILES for N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-3-pyrazol-1-ylpropanamide is CN(C[C@@H]1C[C@H](F)CN1c1ccnc(N(C)C)n1)C(=O)CCn1cccn1.
What is the InChIKey of N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-3-pyrazol-1-ylpropanamide?
The InChIKey is HKITUXDNTRRIBB-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H26FN7O/c1-23(2)18-20-8-5-16(22-18)26-12-14(19)11-15(26)13-24(3)17(27)6-10-25-9-4-7-21-25/h4-5,7-9,14-15H,6,10-13H2,1-3H3/t14-,15-/m0/s1.
What are the key properties of N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-3-pyrazol-1-ylpropanamide?
N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-3-pyrazol-1-ylpropanamide has a molecular weight of 375.45 g/mol, XLogP of 1.20, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-3-pyrazol-1-ylpropanamide is sourced from PubChem (CID 128991265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).