N-(2-azidoethyl)-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-6-[4-[(3S)-3-methylpiperidin-1-yl]-3-[(E)-1,1,1-trifluoropent-2-en-2-yl]-2H-azet-1-yl]pyridin-2-amine

C29H39F3N10 — CID 169179454

IUPACN-(2-azidoethyl)-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-6-[4-[(3S)-3-methylpiperidin-1-yl]-3-[(E)-1,1,1-trifluoropent-2-en-2-yl]-2H-azet-1-yl]pyridin-2-amine
SMILESCC/C=C(\C1=C(N2CCC[C@H](C)C2)N(c2cc(C3(c4nncn4C)CC(C)C3)cc(NCCN=[N+]=[N-])n2)C1)C(F)(F)F
InChIInChI=1S/C29H39F3N10/c1-5-7-23(29(30,31)32)22-17-42(26(22)41-11-6-8-19(2)16-41)25-13-21(12-24(37-25)34-9-10-35-39-33)28(14-20(3)15-28)27-38-36-18-40(27)4/h7,12-13,18-20H,5-6,8-11,14-17H2,1-4H3,(H,34,37)/b23-7+/t19-,20?,28?/m0/s1
InChIKeyCVNLUJNXAMCSLQ-TWMXOSRQSA-N
MW584.70 g/mol
LogP6.31
Rot. Bonds10

About N-(2-azidoethyl)-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-6-[4-[(3S)-3-methylpiperidin-1-yl]-3-[(E)-1,1,1-trifluoropent-2-en-2-yl]-2H-azet-1-yl]pyridin-2-amine

N-(2-azidoethyl)-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-6-[4-[(3S)-3-methylpiperidin-1-yl]-3-[(E)-1,1,1-trifluoropent-2-en-2-yl]-2H-azet-1-yl]pyridin-2-amine (PubChem CID 169179454) has the molecular formula C29H39F3N10 and a molecular weight of 584.70 g/mol. Its IUPAC name is N-(2-azidoethyl)-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-6-[4-[(3S)-3-methylpiperidin-1-yl]-3-[(E)-1,1,1-trifluoropent-2-en-2-yl]-2H-azet-1-yl]pyridin-2-amine.

Molecular Properties

Compound NameN-(2-azidoethyl)-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-6-[4-[(3S)-3-methylpiperidin-1-yl]-3-[(E)-1,1,1-trifluoropent-2-en-2-yl]-2H-azet-1-yl]pyridin-2-amine
PubChem CID169179454
Molecular FormulaC29H39F3N10
Molecular Weight584.70 g/mol
Exact Mass584.33
IUPAC NameN-(2-azidoethyl)-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-6-[4-[(3S)-3-methylpiperidin-1-yl]-3-[(E)-1,1,1-trifluoropent-2-en-2-yl]-2H-azet-1-yl]pyridin-2-amine
SMILESCC/C=C(\C1=C(N2CCC[C@H](C)C2)N(c2cc(C3(c4nncn4C)CC(C)C3)cc(NCCN=[N+]=[N-])n2)C1)C(F)(F)F
InChIInChI=1S/C29H39F3N10/c1-5-7-23(29(30,31)32)22-17-42(26(22)41-11-6-8-19(2)16-41)25-13-21(12-24(37-25)34-9-10-35-39-33)28(14-20(3)15-28)27-38-36-18-40(27)4/h7,12-13,18-20H,5-6,8-11,14-17H2,1-4H3,(H,34,37)/b23-7+/t19-,20?,28?/m0/s1
InChIKeyCVNLUJNXAMCSLQ-TWMXOSRQSA-N
XLogP6.31
TPSA110.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.70
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-azidoethyl)-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-6-[4-[(3S)-3-methylpiperidin-1-yl]-3-[(E)-1,1,1-trifluoropent-2-en-2-yl]-2H-azet-1-yl]pyridin-2-amine?
The IUPAC name of N-(2-azidoethyl)-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-6-[4-[(3S)-3-methylpiperidin-1-yl]-3-[(E)-1,1,1-trifluoropent-2-en-2-yl]-2H-azet-1-yl]pyridin-2-amine (CID 169179454) is N-(2-azidoethyl)-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-6-[4-[(3S)-3-methylpiperidin-1-yl]-3-[(E)-1,1,1-trifluoropent-2-en-2-yl]-2H-azet-1-yl]pyridin-2-amine.
What is the SMILES notation for N-(2-azidoethyl)-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-6-[4-[(3S)-3-methylpiperidin-1-yl]-3-[(E)-1,1,1-trifluoropent-2-en-2-yl]-2H-azet-1-yl]pyridin-2-amine?
The canonical SMILES for N-(2-azidoethyl)-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-6-[4-[(3S)-3-methylpiperidin-1-yl]-3-[(E)-1,1,1-trifluoropent-2-en-2-yl]-2H-azet-1-yl]pyridin-2-amine is CC/C=C(\C1=C(N2CCC[C@H](C)C2)N(c2cc(C3(c4nncn4C)CC(C)C3)cc(NCCN=[N+]=[N-])n2)C1)C(F)(F)F.
What is the InChIKey of N-(2-azidoethyl)-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-6-[4-[(3S)-3-methylpiperidin-1-yl]-3-[(E)-1,1,1-trifluoropent-2-en-2-yl]-2H-azet-1-yl]pyridin-2-amine?
The InChIKey is CVNLUJNXAMCSLQ-TWMXOSRQSA-N. The full InChI is InChI=1S/C29H39F3N10/c1-5-7-23(29(30,31)32)22-17-42(26(22)41-11-6-8-19(2)16-41)25-13-21(12-24(37-25)34-9-10-35-39-33)28(14-20(3)15-28)27-38-36-18-40(27)4/h7,12-13,18-20H,5-6,8-11,14-17H2,1-4H3,(H,34,37)/b23-7+/t19-,20?,28?/m0/s1.
What are the key properties of N-(2-azidoethyl)-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-6-[4-[(3S)-3-methylpiperidin-1-yl]-3-[(E)-1,1,1-trifluoropent-2-en-2-yl]-2H-azet-1-yl]pyridin-2-amine?
N-(2-azidoethyl)-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-6-[4-[(3S)-3-methylpiperidin-1-yl]-3-[(E)-1,1,1-trifluoropent-2-en-2-yl]-2H-azet-1-yl]pyridin-2-amine has a molecular weight of 584.70 g/mol, XLogP of 6.31, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-azidoethyl)-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-6-[4-[(3S)-3-methylpiperidin-1-yl]-3-[(E)-1,1,1-trifluoropent-2-en-2-yl]-2H-azet-1-yl]pyridin-2-amine is sourced from PubChem (CID 169179454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).