2-(2-chloro-6-fluoroanilino)-N-[6-(cyclopropylmethoxy)-3-pyridinyl]-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide

C27H27ClFN5O3 — CID 67503078

IUPAC2-(2-chloro-6-fluoroanilino)-N-[6-(cyclopropylmethoxy)-3-pyridinyl]-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide
SMILESCC1(C)Cc2c3c(cc(C(=O)Nc4ccc(OCC5CC5)nc4)c2O1)NC(Nc1c(F)cccc1Cl)N3
InChIInChI=1S/C27H27ClFN5O3/c1-27(2)11-17-22-20(32-26(33-22)34-23-18(28)4-3-5-19(23)29)10-16(24(17)37-27)25(35)31-15-8-9-21(30-12-15)36-13-14-6-7-14/h3-5,8-10,12,14,26,32-34H,6-7,11,13H2,1-2H3,(H,31,35)
InChIKeySIBHYIVLRCNYPK-UHFFFAOYSA-N
MW524.00 g/mol
LogP5.86
Rot. Bonds7

About 2-(2-chloro-6-fluoroanilino)-N-[6-(cyclopropylmethoxy)-3-pyridinyl]-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide

2-(2-chloro-6-fluoroanilino)-N-[6-(cyclopropylmethoxy)-3-pyridinyl]-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide (PubChem CID 67503078) has the molecular formula C27H27ClFN5O3 and a molecular weight of 524.00 g/mol. Its IUPAC name is 2-(2-chloro-6-fluoroanilino)-N-[6-(cyclopropylmethoxy)-3-pyridinyl]-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(2-chloro-6-fluoroanilino)-N-[6-(cyclopropylmethoxy)-3-pyridinyl]-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide
PubChem CID67503078
Molecular FormulaC27H27ClFN5O3
Molecular Weight524.00 g/mol
Exact Mass523.18
IUPAC Name2-(2-chloro-6-fluoroanilino)-N-[6-(cyclopropylmethoxy)-3-pyridinyl]-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide
SMILESCC1(C)Cc2c3c(cc(C(=O)Nc4ccc(OCC5CC5)nc4)c2O1)NC(Nc1c(F)cccc1Cl)N3
InChIInChI=1S/C27H27ClFN5O3/c1-27(2)11-17-22-20(32-26(33-22)34-23-18(28)4-3-5-19(23)29)10-16(24(17)37-27)25(35)31-15-8-9-21(30-12-15)36-13-14-6-7-14/h3-5,8-10,12,14,26,32-34H,6-7,11,13H2,1-2H3,(H,31,35)
InChIKeySIBHYIVLRCNYPK-UHFFFAOYSA-N
XLogP5.86
TPSA96.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.00
LogP ≤ 55.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluoroanilino)-N-[6-(cyclopropylmethoxy)-3-pyridinyl]-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide?
The IUPAC name of 2-(2-chloro-6-fluoroanilino)-N-[6-(cyclopropylmethoxy)-3-pyridinyl]-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide (CID 67503078) is 2-(2-chloro-6-fluoroanilino)-N-[6-(cyclopropylmethoxy)-3-pyridinyl]-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(2-chloro-6-fluoroanilino)-N-[6-(cyclopropylmethoxy)-3-pyridinyl]-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide?
The canonical SMILES for 2-(2-chloro-6-fluoroanilino)-N-[6-(cyclopropylmethoxy)-3-pyridinyl]-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide is CC1(C)Cc2c3c(cc(C(=O)Nc4ccc(OCC5CC5)nc4)c2O1)NC(Nc1c(F)cccc1Cl)N3.
What is the InChIKey of 2-(2-chloro-6-fluoroanilino)-N-[6-(cyclopropylmethoxy)-3-pyridinyl]-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide?
The InChIKey is SIBHYIVLRCNYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN5O3/c1-27(2)11-17-22-20(32-26(33-22)34-23-18(28)4-3-5-19(23)29)10-16(24(17)37-27)25(35)31-15-8-9-21(30-12-15)36-13-14-6-7-14/h3-5,8-10,12,14,26,32-34H,6-7,11,13H2,1-2H3,(H,31,35).
What are the key properties of 2-(2-chloro-6-fluoroanilino)-N-[6-(cyclopropylmethoxy)-3-pyridinyl]-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide?
2-(2-chloro-6-fluoroanilino)-N-[6-(cyclopropylmethoxy)-3-pyridinyl]-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide has a molecular weight of 524.00 g/mol, XLogP of 5.86, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluoroanilino)-N-[6-(cyclopropylmethoxy)-3-pyridinyl]-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide is sourced from PubChem (CID 67503078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).