N-(cyclopropylmethoxy)-7-fluoro-3-(3-hydroxypropyl)-6-(4-iodo-2-methylanilino)benzimidazole-5-carboxamide

C22H24FIN4O3 — CID 58781123

IUPACN-(cyclopropylmethoxy)-7-fluoro-3-(3-hydroxypropyl)-6-(4-iodo-2-methylanilino)benzimidazole-5-carboxamide
SMILESCc1cc(I)ccc1Nc1c(C(=O)NOCC2CC2)cc2c(ncn2CCCO)c1F
InChIInChI=1S/C22H24FIN4O3/c1-13-9-15(24)5-6-17(13)26-20-16(22(30)27-31-11-14-3-4-14)10-18-21(19(20)23)25-12-28(18)7-2-8-29/h5-6,9-10,12,14,26,29H,2-4,7-8,11H2,1H3,(H,27,30)
InChIKeyPBHKUSGLPKQMHO-UHFFFAOYSA-N
MW538.36 g/mol
LogP4.29
Rot. Bonds9

About N-(cyclopropylmethoxy)-7-fluoro-3-(3-hydroxypropyl)-6-(4-iodo-2-methylanilino)benzimidazole-5-carboxamide

N-(cyclopropylmethoxy)-7-fluoro-3-(3-hydroxypropyl)-6-(4-iodo-2-methylanilino)benzimidazole-5-carboxamide (PubChem CID 58781123) has the molecular formula C22H24FIN4O3 and a molecular weight of 538.36 g/mol. Its IUPAC name is N-(cyclopropylmethoxy)-7-fluoro-3-(3-hydroxypropyl)-6-(4-iodo-2-methylanilino)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethoxy)-7-fluoro-3-(3-hydroxypropyl)-6-(4-iodo-2-methylanilino)benzimidazole-5-carboxamide
PubChem CID58781123
Molecular FormulaC22H24FIN4O3
Molecular Weight538.36 g/mol
Exact Mass538.09
IUPAC NameN-(cyclopropylmethoxy)-7-fluoro-3-(3-hydroxypropyl)-6-(4-iodo-2-methylanilino)benzimidazole-5-carboxamide
SMILESCc1cc(I)ccc1Nc1c(C(=O)NOCC2CC2)cc2c(ncn2CCCO)c1F
InChIInChI=1S/C22H24FIN4O3/c1-13-9-15(24)5-6-17(13)26-20-16(22(30)27-31-11-14-3-4-14)10-18-21(19(20)23)25-12-28(18)7-2-8-29/h5-6,9-10,12,14,26,29H,2-4,7-8,11H2,1H3,(H,27,30)
InChIKeyPBHKUSGLPKQMHO-UHFFFAOYSA-N
XLogP4.29
TPSA88.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.36
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethoxy)-7-fluoro-3-(3-hydroxypropyl)-6-(4-iodo-2-methylanilino)benzimidazole-5-carboxamide?
The IUPAC name of N-(cyclopropylmethoxy)-7-fluoro-3-(3-hydroxypropyl)-6-(4-iodo-2-methylanilino)benzimidazole-5-carboxamide (CID 58781123) is N-(cyclopropylmethoxy)-7-fluoro-3-(3-hydroxypropyl)-6-(4-iodo-2-methylanilino)benzimidazole-5-carboxamide.
What is the SMILES notation for N-(cyclopropylmethoxy)-7-fluoro-3-(3-hydroxypropyl)-6-(4-iodo-2-methylanilino)benzimidazole-5-carboxamide?
The canonical SMILES for N-(cyclopropylmethoxy)-7-fluoro-3-(3-hydroxypropyl)-6-(4-iodo-2-methylanilino)benzimidazole-5-carboxamide is Cc1cc(I)ccc1Nc1c(C(=O)NOCC2CC2)cc2c(ncn2CCCO)c1F.
What is the InChIKey of N-(cyclopropylmethoxy)-7-fluoro-3-(3-hydroxypropyl)-6-(4-iodo-2-methylanilino)benzimidazole-5-carboxamide?
The InChIKey is PBHKUSGLPKQMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FIN4O3/c1-13-9-15(24)5-6-17(13)26-20-16(22(30)27-31-11-14-3-4-14)10-18-21(19(20)23)25-12-28(18)7-2-8-29/h5-6,9-10,12,14,26,29H,2-4,7-8,11H2,1H3,(H,27,30).
What are the key properties of N-(cyclopropylmethoxy)-7-fluoro-3-(3-hydroxypropyl)-6-(4-iodo-2-methylanilino)benzimidazole-5-carboxamide?
N-(cyclopropylmethoxy)-7-fluoro-3-(3-hydroxypropyl)-6-(4-iodo-2-methylanilino)benzimidazole-5-carboxamide has a molecular weight of 538.36 g/mol, XLogP of 4.29, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethoxy)-7-fluoro-3-(3-hydroxypropyl)-6-(4-iodo-2-methylanilino)benzimidazole-5-carboxamide is sourced from PubChem (CID 58781123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).