(6S)-4-(2,3-difluoroanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide

C21H23F2N5O3S — CID 118062112

IUPAC(6S)-4-(2,3-difluoroanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
SMILESCS(=O)(=O)CCCNC(=O)[C@H]1CCc2[nH]c3ncnc(Nc4cccc(F)c4F)c3c2C1
InChIInChI=1S/C21H23F2N5O3S/c1-32(30,31)9-3-8-24-21(29)12-6-7-15-13(10-12)17-19(27-15)25-11-26-20(17)28-16-5-2-4-14(22)18(16)23/h2,4-5,11-12H,3,6-10H2,1H3,(H,24,29)(H2,25,26,27,28)/t12-/m0/s1
InChIKeyJHVUBYVOEHVHTP-LBPRGKRZSA-N
MW463.51 g/mol
LogP2.64
Rot. Bonds7

About (6S)-4-(2,3-difluoroanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide

(6S)-4-(2,3-difluoroanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (PubChem CID 118062112) has the molecular formula C21H23F2N5O3S and a molecular weight of 463.51 g/mol. Its IUPAC name is (6S)-4-(2,3-difluoroanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.

Molecular Properties

Compound Name(6S)-4-(2,3-difluoroanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
PubChem CID118062112
Molecular FormulaC21H23F2N5O3S
Molecular Weight463.51 g/mol
Exact Mass463.15
IUPAC Name(6S)-4-(2,3-difluoroanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
SMILESCS(=O)(=O)CCCNC(=O)[C@H]1CCc2[nH]c3ncnc(Nc4cccc(F)c4F)c3c2C1
InChIInChI=1S/C21H23F2N5O3S/c1-32(30,31)9-3-8-24-21(29)12-6-7-15-13(10-12)17-19(27-15)25-11-26-20(17)28-16-5-2-4-14(22)18(16)23/h2,4-5,11-12H,3,6-10H2,1H3,(H,24,29)(H2,25,26,27,28)/t12-/m0/s1
InChIKeyJHVUBYVOEHVHTP-LBPRGKRZSA-N
XLogP2.64
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-4-(2,3-difluoroanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The IUPAC name of (6S)-4-(2,3-difluoroanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (CID 118062112) is (6S)-4-(2,3-difluoroanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.
What is the SMILES notation for (6S)-4-(2,3-difluoroanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The canonical SMILES for (6S)-4-(2,3-difluoroanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is CS(=O)(=O)CCCNC(=O)[C@H]1CCc2[nH]c3ncnc(Nc4cccc(F)c4F)c3c2C1.
What is the InChIKey of (6S)-4-(2,3-difluoroanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The InChIKey is JHVUBYVOEHVHTP-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H23F2N5O3S/c1-32(30,31)9-3-8-24-21(29)12-6-7-15-13(10-12)17-19(27-15)25-11-26-20(17)28-16-5-2-4-14(22)18(16)23/h2,4-5,11-12H,3,6-10H2,1H3,(H,24,29)(H2,25,26,27,28)/t12-/m0/s1.
What are the key properties of (6S)-4-(2,3-difluoroanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
(6S)-4-(2,3-difluoroanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide has a molecular weight of 463.51 g/mol, XLogP of 2.64, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-(2,3-difluoroanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is sourced from PubChem (CID 118062112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).