(2E)-3-amino-N-[1-amino-1-[5-chloro-2-(difluoromethoxy)phenyl]-3-[1-(5-oxohexyl)piperidin-4-yl]iminoprop-1-en-2-yl]-3-imino-2-(1H-pyridin-2-ylidene)propanamide

C29H36ClF2N7O3 — CID 159166738

IUPAC(2E)-3-amino-N-[1-amino-1-[5-chloro-2-(difluoromethoxy)phenyl]-3-[1-(5-oxohexyl)piperidin-4-yl]iminoprop-1-en-2-yl]-3-imino-2-(1H-pyridin-2-ylidene)propanamide
SMILES[H]/N=C(N)/C(C(=O)NC(/C=N/C1CCN(CCCCC(C)=O)CC1)=C(N)c1cc(Cl)ccc1OC(F)F)=C1/C=CC=CN1
InChIInChI=1S/C29H36ClF2N7O3/c1-18(40)6-3-5-13-39-14-10-20(11-15-39)37-17-23(26(33)21-16-19(30)8-9-24(21)42-29(31)32)38-28(41)25(27(34)35)22-7-2-4-12-36-22/h2,4,7-9,12,16-17,20,29,36H,3,5-6,10-11,13-15,33H2,1H3,(H3,34,35)(H,38,41)/b25-22+,26-23?,37-17+
InChIKeyGUYCYJSPOWIHMG-YZXDICKLSA-N
MW604.10 g/mol
LogP3.84
Rot. Bonds13

About (2E)-3-amino-N-[1-amino-1-[5-chloro-2-(difluoromethoxy)phenyl]-3-[1-(5-oxohexyl)piperidin-4-yl]iminoprop-1-en-2-yl]-3-imino-2-(1H-pyridin-2-ylidene)propanamide

(2E)-3-amino-N-[1-amino-1-[5-chloro-2-(difluoromethoxy)phenyl]-3-[1-(5-oxohexyl)piperidin-4-yl]iminoprop-1-en-2-yl]-3-imino-2-(1H-pyridin-2-ylidene)propanamide (PubChem CID 159166738) has the molecular formula C29H36ClF2N7O3 and a molecular weight of 604.10 g/mol. Its IUPAC name is (2E)-3-amino-N-[1-amino-1-[5-chloro-2-(difluoromethoxy)phenyl]-3-[1-(5-oxohexyl)piperidin-4-yl]iminoprop-1-en-2-yl]-3-imino-2-(1H-pyridin-2-ylidene)propanamide.

Molecular Properties

Compound Name(2E)-3-amino-N-[1-amino-1-[5-chloro-2-(difluoromethoxy)phenyl]-3-[1-(5-oxohexyl)piperidin-4-yl]iminoprop-1-en-2-yl]-3-imino-2-(1H-pyridin-2-ylidene)propanamide
PubChem CID159166738
Molecular FormulaC29H36ClF2N7O3
Molecular Weight604.10 g/mol
Exact Mass603.25
IUPAC Name(2E)-3-amino-N-[1-amino-1-[5-chloro-2-(difluoromethoxy)phenyl]-3-[1-(5-oxohexyl)piperidin-4-yl]iminoprop-1-en-2-yl]-3-imino-2-(1H-pyridin-2-ylidene)propanamide
SMILES[H]/N=C(N)/C(C(=O)NC(/C=N/C1CCN(CCCCC(C)=O)CC1)=C(N)c1cc(Cl)ccc1OC(F)F)=C1/C=CC=CN1
InChIInChI=1S/C29H36ClF2N7O3/c1-18(40)6-3-5-13-39-14-10-20(11-15-39)37-17-23(26(33)21-16-19(30)8-9-24(21)42-29(31)32)38-28(41)25(27(34)35)22-7-2-4-12-36-22/h2,4,7-9,12,16-17,20,29,36H,3,5-6,10-11,13-15,33H2,1H3,(H3,34,35)(H,38,41)/b25-22+,26-23?,37-17+
InChIKeyGUYCYJSPOWIHMG-YZXDICKLSA-N
XLogP3.84
TPSA158.92 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.10
LogP ≤ 53.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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 (2E)-3-amino-N-[1-amino-1-[5-chloro-2-(difluoromethoxy)phenyl]-3-[1-(5-oxohexyl)piperidin-4-yl]iminoprop-1-en-2-yl]-3-imino-2-(1H-pyridin-2-ylidene)propanamide?
The IUPAC name of (2E)-3-amino-N-[1-amino-1-[5-chloro-2-(difluoromethoxy)phenyl]-3-[1-(5-oxohexyl)piperidin-4-yl]iminoprop-1-en-2-yl]-3-imino-2-(1H-pyridin-2-ylidene)propanamide (CID 159166738) is (2E)-3-amino-N-[1-amino-1-[5-chloro-2-(difluoromethoxy)phenyl]-3-[1-(5-oxohexyl)piperidin-4-yl]iminoprop-1-en-2-yl]-3-imino-2-(1H-pyridin-2-ylidene)propanamide.
What is the SMILES notation for (2E)-3-amino-N-[1-amino-1-[5-chloro-2-(difluoromethoxy)phenyl]-3-[1-(5-oxohexyl)piperidin-4-yl]iminoprop-1-en-2-yl]-3-imino-2-(1H-pyridin-2-ylidene)propanamide?
The canonical SMILES for (2E)-3-amino-N-[1-amino-1-[5-chloro-2-(difluoromethoxy)phenyl]-3-[1-(5-oxohexyl)piperidin-4-yl]iminoprop-1-en-2-yl]-3-imino-2-(1H-pyridin-2-ylidene)propanamide is [H]/N=C(N)/C(C(=O)NC(/C=N/C1CCN(CCCCC(C)=O)CC1)=C(N)c1cc(Cl)ccc1OC(F)F)=C1/C=CC=CN1.
What is the InChIKey of (2E)-3-amino-N-[1-amino-1-[5-chloro-2-(difluoromethoxy)phenyl]-3-[1-(5-oxohexyl)piperidin-4-yl]iminoprop-1-en-2-yl]-3-imino-2-(1H-pyridin-2-ylidene)propanamide?
The InChIKey is GUYCYJSPOWIHMG-YZXDICKLSA-N. The full InChI is InChI=1S/C29H36ClF2N7O3/c1-18(40)6-3-5-13-39-14-10-20(11-15-39)37-17-23(26(33)21-16-19(30)8-9-24(21)42-29(31)32)38-28(41)25(27(34)35)22-7-2-4-12-36-22/h2,4,7-9,12,16-17,20,29,36H,3,5-6,10-11,13-15,33H2,1H3,(H3,34,35)(H,38,41)/b25-22+,26-23?,37-17+.
What are the key properties of (2E)-3-amino-N-[1-amino-1-[5-chloro-2-(difluoromethoxy)phenyl]-3-[1-(5-oxohexyl)piperidin-4-yl]iminoprop-1-en-2-yl]-3-imino-2-(1H-pyridin-2-ylidene)propanamide?
(2E)-3-amino-N-[1-amino-1-[5-chloro-2-(difluoromethoxy)phenyl]-3-[1-(5-oxohexyl)piperidin-4-yl]iminoprop-1-en-2-yl]-3-imino-2-(1H-pyridin-2-ylidene)propanamide has a molecular weight of 604.10 g/mol, XLogP of 3.84, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-amino-N-[1-amino-1-[5-chloro-2-(difluoromethoxy)phenyl]-3-[1-(5-oxohexyl)piperidin-4-yl]iminoprop-1-en-2-yl]-3-imino-2-(1H-pyridin-2-ylidene)propanamide is sourced from PubChem (CID 159166738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).