3,3-diamino-2-[(4R)-4-ethyl-7-fluoro-4-methylazocan-2-yl]-N-[5-fluoro-4-[4-(3-methoxy-3-methylazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide

C29H53F2N7O3 — CID 138645694

IUPAC3,3-diamino-2-[(4R)-4-ethyl-7-fluoro-4-methylazocan-2-yl]-N-[5-fluoro-4-[4-(3-methoxy-3-methylazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
SMILESCC[C@]1(C)CCC(F)CNC(C(C(=O)NC2CNCC(F)C2N2CCC(C(=O)N3CC(C)(OC)C3)CC2)C(N)N)C1
InChIInChI=1S/C29H53F2N7O3/c1-5-28(2)9-6-19(30)13-35-21(12-28)23(25(32)33)26(39)36-22-15-34-14-20(31)24(22)37-10-7-18(8-11-37)27(40)38-16-29(3,17-38)41-4/h18-25,34-35H,5-17,32-33H2,1-4H3,(H,36,39)/t19?,20?,21?,22?,23?,24?,28-/m1/s1
InChIKeyZFANOXAOFANOEJ-TZSBQOROSA-N
MW585.79 g/mol
LogP0.50
Rot. Bonds8

About 3,3-diamino-2-[(4R)-4-ethyl-7-fluoro-4-methylazocan-2-yl]-N-[5-fluoro-4-[4-(3-methoxy-3-methylazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-[(4R)-4-ethyl-7-fluoro-4-methylazocan-2-yl]-N-[5-fluoro-4-[4-(3-methoxy-3-methylazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide (PubChem CID 138645694) has the molecular formula C29H53F2N7O3 and a molecular weight of 585.79 g/mol. Its IUPAC name is 3,3-diamino-2-[(4R)-4-ethyl-7-fluoro-4-methylazocan-2-yl]-N-[5-fluoro-4-[4-(3-methoxy-3-methylazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-[(4R)-4-ethyl-7-fluoro-4-methylazocan-2-yl]-N-[5-fluoro-4-[4-(3-methoxy-3-methylazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
PubChem CID138645694
Molecular FormulaC29H53F2N7O3
Molecular Weight585.79 g/mol
Exact Mass585.42
IUPAC Name3,3-diamino-2-[(4R)-4-ethyl-7-fluoro-4-methylazocan-2-yl]-N-[5-fluoro-4-[4-(3-methoxy-3-methylazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
SMILESCC[C@]1(C)CCC(F)CNC(C(C(=O)NC2CNCC(F)C2N2CCC(C(=O)N3CC(C)(OC)C3)CC2)C(N)N)C1
InChIInChI=1S/C29H53F2N7O3/c1-5-28(2)9-6-19(30)13-35-21(12-28)23(25(32)33)26(39)36-22-15-34-14-20(31)24(22)37-10-7-18(8-11-37)27(40)38-16-29(3,17-38)41-4/h18-25,34-35H,5-17,32-33H2,1-4H3,(H,36,39)/t19?,20?,21?,22?,23?,24?,28-/m1/s1
InChIKeyZFANOXAOFANOEJ-TZSBQOROSA-N
XLogP0.50
TPSA137.98 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.79
LogP ≤ 50.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-[(4R)-4-ethyl-7-fluoro-4-methylazocan-2-yl]-N-[5-fluoro-4-[4-(3-methoxy-3-methylazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-[(4R)-4-ethyl-7-fluoro-4-methylazocan-2-yl]-N-[5-fluoro-4-[4-(3-methoxy-3-methylazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide (CID 138645694) is 3,3-diamino-2-[(4R)-4-ethyl-7-fluoro-4-methylazocan-2-yl]-N-[5-fluoro-4-[4-(3-methoxy-3-methylazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-[(4R)-4-ethyl-7-fluoro-4-methylazocan-2-yl]-N-[5-fluoro-4-[4-(3-methoxy-3-methylazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-[(4R)-4-ethyl-7-fluoro-4-methylazocan-2-yl]-N-[5-fluoro-4-[4-(3-methoxy-3-methylazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide is CC[C@]1(C)CCC(F)CNC(C(C(=O)NC2CNCC(F)C2N2CCC(C(=O)N3CC(C)(OC)C3)CC2)C(N)N)C1.
What is the InChIKey of 3,3-diamino-2-[(4R)-4-ethyl-7-fluoro-4-methylazocan-2-yl]-N-[5-fluoro-4-[4-(3-methoxy-3-methylazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?
The InChIKey is ZFANOXAOFANOEJ-TZSBQOROSA-N. The full InChI is InChI=1S/C29H53F2N7O3/c1-5-28(2)9-6-19(30)13-35-21(12-28)23(25(32)33)26(39)36-22-15-34-14-20(31)24(22)37-10-7-18(8-11-37)27(40)38-16-29(3,17-38)41-4/h18-25,34-35H,5-17,32-33H2,1-4H3,(H,36,39)/t19?,20?,21?,22?,23?,24?,28-/m1/s1.
What are the key properties of 3,3-diamino-2-[(4R)-4-ethyl-7-fluoro-4-methylazocan-2-yl]-N-[5-fluoro-4-[4-(3-methoxy-3-methylazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?
3,3-diamino-2-[(4R)-4-ethyl-7-fluoro-4-methylazocan-2-yl]-N-[5-fluoro-4-[4-(3-methoxy-3-methylazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 585.79 g/mol, XLogP of 0.50, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-[(4R)-4-ethyl-7-fluoro-4-methylazocan-2-yl]-N-[5-fluoro-4-[4-(3-methoxy-3-methylazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 138645694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).