(E)-4,4-difluoro-N-[5-(methylideneamino)-4-[N'-methyl-N-(2-phenylmethoxy-1H-indol-5-yl)carbamimidoyl]-2-pyridinyl]-8-morpholin-4-yloct-2-enamide

C35H39F2N7O3 — CID 134250694

IUPAC(E)-4,4-difluoro-N-[5-(methylideneamino)-4-[N'-methyl-N-(2-phenylmethoxy-1H-indol-5-yl)carbamimidoyl]-2-pyridinyl]-8-morpholin-4-yloct-2-enamide
SMILESC=Nc1cnc(NC(=O)/C=C/C(F)(F)CCCCN2CCOCC2)cc1/C(=N\C)Nc1ccc2[nH]c(OCc3ccccc3)cc2c1
InChIInChI=1S/C35H39F2N7O3/c1-38-30-23-40-31(43-32(45)12-14-35(36,37)13-6-7-15-44-16-18-46-19-17-44)22-28(30)34(39-2)41-27-10-11-29-26(20-27)21-33(42-29)47-24-25-8-4-3-5-9-25/h3-5,8-12,14,20-23,42H,1,6-7,13,15-19,24H2,2H3,(H,39,41)(H,40,43,45)/b14-12+
InChIKeyNYZVOFYUPXWEFW-WYMLVPIESA-N
MW643.74 g/mol
LogP6.59
Rot. Bonds14

About (E)-4,4-difluoro-N-[5-(methylideneamino)-4-[N'-methyl-N-(2-phenylmethoxy-1H-indol-5-yl)carbamimidoyl]-2-pyridinyl]-8-morpholin-4-yloct-2-enamide

(E)-4,4-difluoro-N-[5-(methylideneamino)-4-[N'-methyl-N-(2-phenylmethoxy-1H-indol-5-yl)carbamimidoyl]-2-pyridinyl]-8-morpholin-4-yloct-2-enamide (PubChem CID 134250694) has the molecular formula C35H39F2N7O3 and a molecular weight of 643.74 g/mol. Its IUPAC name is (E)-4,4-difluoro-N-[5-(methylideneamino)-4-[N'-methyl-N-(2-phenylmethoxy-1H-indol-5-yl)carbamimidoyl]-2-pyridinyl]-8-morpholin-4-yloct-2-enamide.

Molecular Properties

Compound Name(E)-4,4-difluoro-N-[5-(methylideneamino)-4-[N'-methyl-N-(2-phenylmethoxy-1H-indol-5-yl)carbamimidoyl]-2-pyridinyl]-8-morpholin-4-yloct-2-enamide
PubChem CID134250694
Molecular FormulaC35H39F2N7O3
Molecular Weight643.74 g/mol
Exact Mass643.31
IUPAC Name(E)-4,4-difluoro-N-[5-(methylideneamino)-4-[N'-methyl-N-(2-phenylmethoxy-1H-indol-5-yl)carbamimidoyl]-2-pyridinyl]-8-morpholin-4-yloct-2-enamide
SMILESC=Nc1cnc(NC(=O)/C=C/C(F)(F)CCCCN2CCOCC2)cc1/C(=N\C)Nc1ccc2[nH]c(OCc3ccccc3)cc2c1
InChIInChI=1S/C35H39F2N7O3/c1-38-30-23-40-31(43-32(45)12-14-35(36,37)13-6-7-15-44-16-18-46-19-17-44)22-28(30)34(39-2)41-27-10-11-29-26(20-27)21-33(42-29)47-24-25-8-4-3-5-9-25/h3-5,8-12,14,20-23,42H,1,6-7,13,15-19,24H2,2H3,(H,39,41)(H,40,43,45)/b14-12+
InChIKeyNYZVOFYUPXWEFW-WYMLVPIESA-N
XLogP6.59
TPSA116.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.74
LogP ≤ 56.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4,4-difluoro-N-[5-(methylideneamino)-4-[N'-methyl-N-(2-phenylmethoxy-1H-indol-5-yl)carbamimidoyl]-2-pyridinyl]-8-morpholin-4-yloct-2-enamide?
The IUPAC name of (E)-4,4-difluoro-N-[5-(methylideneamino)-4-[N'-methyl-N-(2-phenylmethoxy-1H-indol-5-yl)carbamimidoyl]-2-pyridinyl]-8-morpholin-4-yloct-2-enamide (CID 134250694) is (E)-4,4-difluoro-N-[5-(methylideneamino)-4-[N'-methyl-N-(2-phenylmethoxy-1H-indol-5-yl)carbamimidoyl]-2-pyridinyl]-8-morpholin-4-yloct-2-enamide.
What is the SMILES notation for (E)-4,4-difluoro-N-[5-(methylideneamino)-4-[N'-methyl-N-(2-phenylmethoxy-1H-indol-5-yl)carbamimidoyl]-2-pyridinyl]-8-morpholin-4-yloct-2-enamide?
The canonical SMILES for (E)-4,4-difluoro-N-[5-(methylideneamino)-4-[N'-methyl-N-(2-phenylmethoxy-1H-indol-5-yl)carbamimidoyl]-2-pyridinyl]-8-morpholin-4-yloct-2-enamide is C=Nc1cnc(NC(=O)/C=C/C(F)(F)CCCCN2CCOCC2)cc1/C(=N\C)Nc1ccc2[nH]c(OCc3ccccc3)cc2c1.
What is the InChIKey of (E)-4,4-difluoro-N-[5-(methylideneamino)-4-[N'-methyl-N-(2-phenylmethoxy-1H-indol-5-yl)carbamimidoyl]-2-pyridinyl]-8-morpholin-4-yloct-2-enamide?
The InChIKey is NYZVOFYUPXWEFW-WYMLVPIESA-N. The full InChI is InChI=1S/C35H39F2N7O3/c1-38-30-23-40-31(43-32(45)12-14-35(36,37)13-6-7-15-44-16-18-46-19-17-44)22-28(30)34(39-2)41-27-10-11-29-26(20-27)21-33(42-29)47-24-25-8-4-3-5-9-25/h3-5,8-12,14,20-23,42H,1,6-7,13,15-19,24H2,2H3,(H,39,41)(H,40,43,45)/b14-12+.
What are the key properties of (E)-4,4-difluoro-N-[5-(methylideneamino)-4-[N'-methyl-N-(2-phenylmethoxy-1H-indol-5-yl)carbamimidoyl]-2-pyridinyl]-8-morpholin-4-yloct-2-enamide?
(E)-4,4-difluoro-N-[5-(methylideneamino)-4-[N'-methyl-N-(2-phenylmethoxy-1H-indol-5-yl)carbamimidoyl]-2-pyridinyl]-8-morpholin-4-yloct-2-enamide has a molecular weight of 643.74 g/mol, XLogP of 6.59, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4-difluoro-N-[5-(methylideneamino)-4-[N'-methyl-N-(2-phenylmethoxy-1H-indol-5-yl)carbamimidoyl]-2-pyridinyl]-8-morpholin-4-yloct-2-enamide is sourced from PubChem (CID 134250694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).