(2S)-2-[[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-3,6-dihydro-2H-pyran-4-yl]carbamoylamino]-N-[3-(dimethylamino)propyl]-3,3-dimethylbutanamide

C25H37F2N5O3 — CID 89045110

IUPAC(2S)-2-[[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-3,6-dihydro-2H-pyran-4-yl]carbamoylamino]-N-[3-(dimethylamino)propyl]-3,3-dimethylbutanamide
SMILESC/N=C(/C1=C(NC(=O)N[C@H](C(=O)NCCCN(C)C)C(C)(C)C)CCOC1)c1ccc(F)c(F)c1
InChIInChI=1S/C25H37F2N5O3/c1-25(2,3)22(23(33)29-11-7-12-32(5)6)31-24(34)30-20-10-13-35-15-17(20)21(28-4)16-8-9-18(26)19(27)14-16/h8-9,14,22H,7,10-13,15H2,1-6H3,(H,29,33)(H2,30,31,34)/b28-21+/t22-/m1/s1
InChIKeyKXRMPDPZTXPRJT-XNZOBAPCSA-N
MW493.60 g/mol
LogP2.84
Rot. Bonds9

About (2S)-2-[[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-3,6-dihydro-2H-pyran-4-yl]carbamoylamino]-N-[3-(dimethylamino)propyl]-3,3-dimethylbutanamide

(2S)-2-[[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-3,6-dihydro-2H-pyran-4-yl]carbamoylamino]-N-[3-(dimethylamino)propyl]-3,3-dimethylbutanamide (PubChem CID 89045110) has the molecular formula C25H37F2N5O3 and a molecular weight of 493.60 g/mol. Its IUPAC name is (2S)-2-[[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-3,6-dihydro-2H-pyran-4-yl]carbamoylamino]-N-[3-(dimethylamino)propyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-3,6-dihydro-2H-pyran-4-yl]carbamoylamino]-N-[3-(dimethylamino)propyl]-3,3-dimethylbutanamide
PubChem CID89045110
Molecular FormulaC25H37F2N5O3
Molecular Weight493.60 g/mol
Exact Mass493.29
IUPAC Name(2S)-2-[[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-3,6-dihydro-2H-pyran-4-yl]carbamoylamino]-N-[3-(dimethylamino)propyl]-3,3-dimethylbutanamide
SMILESC/N=C(/C1=C(NC(=O)N[C@H](C(=O)NCCCN(C)C)C(C)(C)C)CCOC1)c1ccc(F)c(F)c1
InChIInChI=1S/C25H37F2N5O3/c1-25(2,3)22(23(33)29-11-7-12-32(5)6)31-24(34)30-20-10-13-35-15-17(20)21(28-4)16-8-9-18(26)19(27)14-16/h8-9,14,22H,7,10-13,15H2,1-6H3,(H,29,33)(H2,30,31,34)/b28-21+/t22-/m1/s1
InChIKeyKXRMPDPZTXPRJT-XNZOBAPCSA-N
XLogP2.84
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-3,6-dihydro-2H-pyran-4-yl]carbamoylamino]-N-[3-(dimethylamino)propyl]-3,3-dimethylbutanamide?
The IUPAC name of (2S)-2-[[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-3,6-dihydro-2H-pyran-4-yl]carbamoylamino]-N-[3-(dimethylamino)propyl]-3,3-dimethylbutanamide (CID 89045110) is (2S)-2-[[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-3,6-dihydro-2H-pyran-4-yl]carbamoylamino]-N-[3-(dimethylamino)propyl]-3,3-dimethylbutanamide.
What is the SMILES notation for (2S)-2-[[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-3,6-dihydro-2H-pyran-4-yl]carbamoylamino]-N-[3-(dimethylamino)propyl]-3,3-dimethylbutanamide?
The canonical SMILES for (2S)-2-[[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-3,6-dihydro-2H-pyran-4-yl]carbamoylamino]-N-[3-(dimethylamino)propyl]-3,3-dimethylbutanamide is C/N=C(/C1=C(NC(=O)N[C@H](C(=O)NCCCN(C)C)C(C)(C)C)CCOC1)c1ccc(F)c(F)c1.
What is the InChIKey of (2S)-2-[[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-3,6-dihydro-2H-pyran-4-yl]carbamoylamino]-N-[3-(dimethylamino)propyl]-3,3-dimethylbutanamide?
The InChIKey is KXRMPDPZTXPRJT-XNZOBAPCSA-N. The full InChI is InChI=1S/C25H37F2N5O3/c1-25(2,3)22(23(33)29-11-7-12-32(5)6)31-24(34)30-20-10-13-35-15-17(20)21(28-4)16-8-9-18(26)19(27)14-16/h8-9,14,22H,7,10-13,15H2,1-6H3,(H,29,33)(H2,30,31,34)/b28-21+/t22-/m1/s1.
What are the key properties of (2S)-2-[[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-3,6-dihydro-2H-pyran-4-yl]carbamoylamino]-N-[3-(dimethylamino)propyl]-3,3-dimethylbutanamide?
(2S)-2-[[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-3,6-dihydro-2H-pyran-4-yl]carbamoylamino]-N-[3-(dimethylamino)propyl]-3,3-dimethylbutanamide has a molecular weight of 493.60 g/mol, XLogP of 2.84, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-3,6-dihydro-2H-pyran-4-yl]carbamoylamino]-N-[3-(dimethylamino)propyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 89045110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).