(3R)-3-[4-(2,3-difluoroanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]-N-(3-methylsulfonylpropyl)butanamide

C24H29F2N5O3S — CID 163736172

IUPAC(3R)-3-[4-(2,3-difluoroanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]-N-(3-methylsulfonylpropyl)butanamide
SMILESC[C@H](CC(=O)NCCCS(C)(=O)=O)C1CCc2[nH]c3ncnc(Nc4cccc(F)c4F)c3c2C1
InChIInChI=1S/C24H29F2N5O3S/c1-14(11-20(32)27-9-4-10-35(2,33)34)15-7-8-18-16(12-15)21-23(30-18)28-13-29-24(21)31-19-6-3-5-17(25)22(19)26/h3,5-6,13-15H,4,7-12H2,1-2H3,(H,27,32)(H2,28,29,30,31)/t14-,15?/m1/s1
InChIKeyLDUCHTVKNLMPGB-GICMACPYSA-N
MW505.59 g/mol
LogP3.66
Rot. Bonds9

About (3R)-3-[4-(2,3-difluoroanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]-N-(3-methylsulfonylpropyl)butanamide

(3R)-3-[4-(2,3-difluoroanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]-N-(3-methylsulfonylpropyl)butanamide (PubChem CID 163736172) has the molecular formula C24H29F2N5O3S and a molecular weight of 505.59 g/mol. Its IUPAC name is (3R)-3-[4-(2,3-difluoroanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]-N-(3-methylsulfonylpropyl)butanamide.

Molecular Properties

Compound Name(3R)-3-[4-(2,3-difluoroanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]-N-(3-methylsulfonylpropyl)butanamide
PubChem CID163736172
Molecular FormulaC24H29F2N5O3S
Molecular Weight505.59 g/mol
Exact Mass505.20
IUPAC Name(3R)-3-[4-(2,3-difluoroanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]-N-(3-methylsulfonylpropyl)butanamide
SMILESC[C@H](CC(=O)NCCCS(C)(=O)=O)C1CCc2[nH]c3ncnc(Nc4cccc(F)c4F)c3c2C1
InChIInChI=1S/C24H29F2N5O3S/c1-14(11-20(32)27-9-4-10-35(2,33)34)15-7-8-18-16(12-15)21-23(30-18)28-13-29-24(21)31-19-6-3-5-17(25)22(19)26/h3,5-6,13-15H,4,7-12H2,1-2H3,(H,27,32)(H2,28,29,30,31)/t14-,15?/m1/s1
InChIKeyLDUCHTVKNLMPGB-GICMACPYSA-N
XLogP3.66
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.59
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R)-3-[4-(2,3-difluoroanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]-N-(3-methylsulfonylpropyl)butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-(2,3-difluoroanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]-N-(3-methylsulfonylpropyl)butanamide?
The IUPAC name of (3R)-3-[4-(2,3-difluoroanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]-N-(3-methylsulfonylpropyl)butanamide (CID 163736172) is (3R)-3-[4-(2,3-difluoroanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]-N-(3-methylsulfonylpropyl)butanamide.
What is the SMILES notation for (3R)-3-[4-(2,3-difluoroanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]-N-(3-methylsulfonylpropyl)butanamide?
The canonical SMILES for (3R)-3-[4-(2,3-difluoroanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]-N-(3-methylsulfonylpropyl)butanamide is C[C@H](CC(=O)NCCCS(C)(=O)=O)C1CCc2[nH]c3ncnc(Nc4cccc(F)c4F)c3c2C1.
What is the InChIKey of (3R)-3-[4-(2,3-difluoroanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]-N-(3-methylsulfonylpropyl)butanamide?
The InChIKey is LDUCHTVKNLMPGB-GICMACPYSA-N. The full InChI is InChI=1S/C24H29F2N5O3S/c1-14(11-20(32)27-9-4-10-35(2,33)34)15-7-8-18-16(12-15)21-23(30-18)28-13-29-24(21)31-19-6-3-5-17(25)22(19)26/h3,5-6,13-15H,4,7-12H2,1-2H3,(H,27,32)(H2,28,29,30,31)/t14-,15?/m1/s1.
What are the key properties of (3R)-3-[4-(2,3-difluoroanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]-N-(3-methylsulfonylpropyl)butanamide?
(3R)-3-[4-(2,3-difluoroanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]-N-(3-methylsulfonylpropyl)butanamide has a molecular weight of 505.59 g/mol, XLogP of 3.66, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-(2,3-difluoroanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]-N-(3-methylsulfonylpropyl)butanamide is sourced from PubChem (CID 163736172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).