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

C27H25ClFN5O3 — CID 56970892

IUPAC2-(2-chloro-6-fluoroanilino)-N-[6-(cyclopropylmethoxy)-3-pyridinyl]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide
SMILESCC1(C)Cc2c(c(C(=O)Nc3ccc(OCC4CC4)nc3)cc3[nH]c(Nc4c(F)cccc4Cl)nc23)O1
InChIInChI=1S/C27H25ClFN5O3/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/h3-5,8-10,12,14H,6-7,11,13H2,1-2H3,(H,31,35)(H2,32,33,34)
InChIKeyYAKHFPMMDRPPSB-UHFFFAOYSA-N
MW521.98 g/mol
LogP6.25
Rot. Bonds7

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

2-(2-chloro-6-fluoroanilino)-N-[6-(cyclopropylmethoxy)-3-pyridinyl]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide (PubChem CID 56970892) has the molecular formula C27H25ClFN5O3 and a molecular weight of 521.98 g/mol. Its IUPAC name is 2-(2-chloro-6-fluoroanilino)-N-[6-(cyclopropylmethoxy)-3-pyridinyl]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(2-chloro-6-fluoroanilino)-N-[6-(cyclopropylmethoxy)-3-pyridinyl]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide
PubChem CID56970892
Molecular FormulaC27H25ClFN5O3
Molecular Weight521.98 g/mol
Exact Mass521.16
IUPAC Name2-(2-chloro-6-fluoroanilino)-N-[6-(cyclopropylmethoxy)-3-pyridinyl]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide
SMILESCC1(C)Cc2c(c(C(=O)Nc3ccc(OCC4CC4)nc3)cc3[nH]c(Nc4c(F)cccc4Cl)nc23)O1
InChIInChI=1S/C27H25ClFN5O3/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/h3-5,8-10,12,14H,6-7,11,13H2,1-2H3,(H,31,35)(H2,32,33,34)
InChIKeyYAKHFPMMDRPPSB-UHFFFAOYSA-N
XLogP6.25
TPSA101.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.98
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide?
The IUPAC name of 2-(2-chloro-6-fluoroanilino)-N-[6-(cyclopropylmethoxy)-3-pyridinyl]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide (CID 56970892) is 2-(2-chloro-6-fluoroanilino)-N-[6-(cyclopropylmethoxy)-3-pyridinyl]-7,7-dimethyl-3,8-dihydrofuro[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-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide?
The canonical SMILES for 2-(2-chloro-6-fluoroanilino)-N-[6-(cyclopropylmethoxy)-3-pyridinyl]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide is CC1(C)Cc2c(c(C(=O)Nc3ccc(OCC4CC4)nc3)cc3[nH]c(Nc4c(F)cccc4Cl)nc23)O1.
What is the InChIKey of 2-(2-chloro-6-fluoroanilino)-N-[6-(cyclopropylmethoxy)-3-pyridinyl]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide?
The InChIKey is YAKHFPMMDRPPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN5O3/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/h3-5,8-10,12,14H,6-7,11,13H2,1-2H3,(H,31,35)(H2,32,33,34).
What are the key properties of 2-(2-chloro-6-fluoroanilino)-N-[6-(cyclopropylmethoxy)-3-pyridinyl]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide?
2-(2-chloro-6-fluoroanilino)-N-[6-(cyclopropylmethoxy)-3-pyridinyl]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide has a molecular weight of 521.98 g/mol, XLogP of 6.25, 7 rotatable bonds, 3 hydrogen bond donors, and 6 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-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide is sourced from PubChem (CID 56970892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).