N-[1-[2-[4-chloro-3-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]-4-(1-prop-2-enoylazetidin-3-yl)piperazine-1-carboxamide

C26H31ClN4O2 — CID 139335439

IUPACN-[1-[2-[4-chloro-3-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]-4-(1-prop-2-enoylazetidin-3-yl)piperazine-1-carboxamide
SMILESC=CC(=O)N1CC(N2CCN(C(=O)NC3(C#Cc4ccc(Cl)c(C5(C)CC5)c4)CC3)CC2)C1
InChIInChI=1S/C26H31ClN4O2/c1-3-23(32)31-17-20(18-31)29-12-14-30(15-13-29)24(33)28-26(10-11-26)7-6-19-4-5-22(27)21(16-19)25(2)8-9-25/h3-5,16,20H,1,8-15,17-18H2,2H3,(H,28,33)
InChIKeyMYEAFYGNDKKHGX-UHFFFAOYSA-N
MW467.01 g/mol
LogP3.00
Rot. Bonds4

About N-[1-[2-[4-chloro-3-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]-4-(1-prop-2-enoylazetidin-3-yl)piperazine-1-carboxamide

N-[1-[2-[4-chloro-3-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]-4-(1-prop-2-enoylazetidin-3-yl)piperazine-1-carboxamide (PubChem CID 139335439) has the molecular formula C26H31ClN4O2 and a molecular weight of 467.01 g/mol. Its IUPAC name is N-[1-[2-[4-chloro-3-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]-4-(1-prop-2-enoylazetidin-3-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[1-[2-[4-chloro-3-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]-4-(1-prop-2-enoylazetidin-3-yl)piperazine-1-carboxamide
PubChem CID139335439
Molecular FormulaC26H31ClN4O2
Molecular Weight467.01 g/mol
Exact Mass466.21
IUPAC NameN-[1-[2-[4-chloro-3-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]-4-(1-prop-2-enoylazetidin-3-yl)piperazine-1-carboxamide
SMILESC=CC(=O)N1CC(N2CCN(C(=O)NC3(C#Cc4ccc(Cl)c(C5(C)CC5)c4)CC3)CC2)C1
InChIInChI=1S/C26H31ClN4O2/c1-3-23(32)31-17-20(18-31)29-12-14-30(15-13-29)24(33)28-26(10-11-26)7-6-19-4-5-22(27)21(16-19)25(2)8-9-25/h3-5,16,20H,1,8-15,17-18H2,2H3,(H,28,33)
InChIKeyMYEAFYGNDKKHGX-UHFFFAOYSA-N
XLogP3.00
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.01
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[4-chloro-3-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]-4-(1-prop-2-enoylazetidin-3-yl)piperazine-1-carboxamide?
The IUPAC name of N-[1-[2-[4-chloro-3-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]-4-(1-prop-2-enoylazetidin-3-yl)piperazine-1-carboxamide (CID 139335439) is N-[1-[2-[4-chloro-3-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]-4-(1-prop-2-enoylazetidin-3-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-[1-[2-[4-chloro-3-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]-4-(1-prop-2-enoylazetidin-3-yl)piperazine-1-carboxamide?
The canonical SMILES for N-[1-[2-[4-chloro-3-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]-4-(1-prop-2-enoylazetidin-3-yl)piperazine-1-carboxamide is C=CC(=O)N1CC(N2CCN(C(=O)NC3(C#Cc4ccc(Cl)c(C5(C)CC5)c4)CC3)CC2)C1.
What is the InChIKey of N-[1-[2-[4-chloro-3-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]-4-(1-prop-2-enoylazetidin-3-yl)piperazine-1-carboxamide?
The InChIKey is MYEAFYGNDKKHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O2/c1-3-23(32)31-17-20(18-31)29-12-14-30(15-13-29)24(33)28-26(10-11-26)7-6-19-4-5-22(27)21(16-19)25(2)8-9-25/h3-5,16,20H,1,8-15,17-18H2,2H3,(H,28,33).
What are the key properties of N-[1-[2-[4-chloro-3-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]-4-(1-prop-2-enoylazetidin-3-yl)piperazine-1-carboxamide?
N-[1-[2-[4-chloro-3-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]-4-(1-prop-2-enoylazetidin-3-yl)piperazine-1-carboxamide has a molecular weight of 467.01 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[4-chloro-3-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]-4-(1-prop-2-enoylazetidin-3-yl)piperazine-1-carboxamide is sourced from PubChem (CID 139335439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).