N-[1-amino-2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethyl]-N-[5-[4-(2-aminooxyethyl)-6-ethyl-3-methylcyclohepta-1,6-dien-1-yl]pent-4-en-2-yl]prop-2-enimidamide

C30H41F3N6O — CID 123266640

IUPACN-[1-amino-2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethyl]-N-[5-[4-(2-aminooxyethyl)-6-ethyl-3-methylcyclohepta-1,6-dien-1-yl]pent-4-en-2-yl]prop-2-enimidamide
SMILES[H]/N=C(\C=C)N(C(C)CC=CC1=CC(C)C(CCON)CC(CC)=C1)C(N)C(F)(F)c1cc2cn(C)nc2cc1F
InChIInChI=1S/C30H41F3N6O/c1-6-21-14-22(13-19(3)23(15-21)11-12-40-36)10-8-9-20(4)39(28(34)7-2)29(35)30(32,33)25-16-24-18-38(5)37-27(24)17-26(25)31/h7-8,10,13-14,16-20,23,29,34H,2,6,9,11-12,15,35-36H2,1,3-5H3/b10-8?,34-28+
InChIKeyLABDIVYLCKSRGY-GESDKNTPSA-N
MW558.69 g/mol
LogP6.09
Rot. Bonds12

About N-[1-amino-2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethyl]-N-[5-[4-(2-aminooxyethyl)-6-ethyl-3-methylcyclohepta-1,6-dien-1-yl]pent-4-en-2-yl]prop-2-enimidamide

N-[1-amino-2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethyl]-N-[5-[4-(2-aminooxyethyl)-6-ethyl-3-methylcyclohepta-1,6-dien-1-yl]pent-4-en-2-yl]prop-2-enimidamide (PubChem CID 123266640) has the molecular formula C30H41F3N6O and a molecular weight of 558.69 g/mol. Its IUPAC name is N-[1-amino-2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethyl]-N-[5-[4-(2-aminooxyethyl)-6-ethyl-3-methylcyclohepta-1,6-dien-1-yl]pent-4-en-2-yl]prop-2-enimidamide.

Molecular Properties

Compound NameN-[1-amino-2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethyl]-N-[5-[4-(2-aminooxyethyl)-6-ethyl-3-methylcyclohepta-1,6-dien-1-yl]pent-4-en-2-yl]prop-2-enimidamide
PubChem CID123266640
Molecular FormulaC30H41F3N6O
Molecular Weight558.69 g/mol
Exact Mass558.33
IUPAC NameN-[1-amino-2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethyl]-N-[5-[4-(2-aminooxyethyl)-6-ethyl-3-methylcyclohepta-1,6-dien-1-yl]pent-4-en-2-yl]prop-2-enimidamide
SMILES[H]/N=C(\C=C)N(C(C)CC=CC1=CC(C)C(CCON)CC(CC)=C1)C(N)C(F)(F)c1cc2cn(C)nc2cc1F
InChIInChI=1S/C30H41F3N6O/c1-6-21-14-22(13-19(3)23(15-21)11-12-40-36)10-8-9-20(4)39(28(34)7-2)29(35)30(32,33)25-16-24-18-38(5)37-27(24)17-26(25)31/h7-8,10,13-14,16-20,23,29,34H,2,6,9,11-12,15,35-36H2,1,3-5H3/b10-8?,34-28+
InChIKeyLABDIVYLCKSRGY-GESDKNTPSA-N
XLogP6.09
TPSA106.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.69
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-[1-amino-2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethyl]-N-[5-[4-(2-aminooxyethyl)-6-ethyl-3-methylcyclohepta-1,6-dien-1-yl]pent-4-en-2-yl]prop-2-enimidamide?
The IUPAC name of N-[1-amino-2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethyl]-N-[5-[4-(2-aminooxyethyl)-6-ethyl-3-methylcyclohepta-1,6-dien-1-yl]pent-4-en-2-yl]prop-2-enimidamide (CID 123266640) is N-[1-amino-2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethyl]-N-[5-[4-(2-aminooxyethyl)-6-ethyl-3-methylcyclohepta-1,6-dien-1-yl]pent-4-en-2-yl]prop-2-enimidamide.
What is the SMILES notation for N-[1-amino-2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethyl]-N-[5-[4-(2-aminooxyethyl)-6-ethyl-3-methylcyclohepta-1,6-dien-1-yl]pent-4-en-2-yl]prop-2-enimidamide?
The canonical SMILES for N-[1-amino-2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethyl]-N-[5-[4-(2-aminooxyethyl)-6-ethyl-3-methylcyclohepta-1,6-dien-1-yl]pent-4-en-2-yl]prop-2-enimidamide is [H]/N=C(\C=C)N(C(C)CC=CC1=CC(C)C(CCON)CC(CC)=C1)C(N)C(F)(F)c1cc2cn(C)nc2cc1F.
What is the InChIKey of N-[1-amino-2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethyl]-N-[5-[4-(2-aminooxyethyl)-6-ethyl-3-methylcyclohepta-1,6-dien-1-yl]pent-4-en-2-yl]prop-2-enimidamide?
The InChIKey is LABDIVYLCKSRGY-GESDKNTPSA-N. The full InChI is InChI=1S/C30H41F3N6O/c1-6-21-14-22(13-19(3)23(15-21)11-12-40-36)10-8-9-20(4)39(28(34)7-2)29(35)30(32,33)25-16-24-18-38(5)37-27(24)17-26(25)31/h7-8,10,13-14,16-20,23,29,34H,2,6,9,11-12,15,35-36H2,1,3-5H3/b10-8?,34-28+.
What are the key properties of N-[1-amino-2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethyl]-N-[5-[4-(2-aminooxyethyl)-6-ethyl-3-methylcyclohepta-1,6-dien-1-yl]pent-4-en-2-yl]prop-2-enimidamide?
N-[1-amino-2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethyl]-N-[5-[4-(2-aminooxyethyl)-6-ethyl-3-methylcyclohepta-1,6-dien-1-yl]pent-4-en-2-yl]prop-2-enimidamide has a molecular weight of 558.69 g/mol, XLogP of 6.09, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethyl]-N-[5-[4-(2-aminooxyethyl)-6-ethyl-3-methylcyclohepta-1,6-dien-1-yl]pent-4-en-2-yl]prop-2-enimidamide is sourced from PubChem (CID 123266640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).