3-amino-2-(3-fluoro-11-methyl-1-azabicyclo[4.3.2]undec-10-en-10-yl)-N-[5-fluoro-4-[4-(4-methyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]piperidin-3-yl]butanamide

C32H55F2N7O2 — CID 134321925

IUPAC3-amino-2-(3-fluoro-11-methyl-1-azabicyclo[4.3.2]undec-10-en-10-yl)-N-[5-fluoro-4-[4-(4-methyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]piperidin-3-yl]butanamide
SMILESCC1=C(C(C(=O)NC2CNCC(F)C2N2CCC(C(=O)N3CCCN(C)CC3)CC2)C(C)N)N2CCCC1CCC(F)C2
InChIInChI=1S/C32H55F2N7O2/c1-21-23-6-4-12-41(20-25(33)8-7-23)29(21)28(22(2)35)31(42)37-27-19-36-18-26(34)30(27)39-14-9-24(10-15-39)32(43)40-13-5-11-38(3)16-17-40/h22-28,30,36H,4-20,35H2,1-3H3,(H,37,42)
InChIKeyVPPCXPNSAKIDRP-UHFFFAOYSA-N
MW607.84 g/mol
LogP1.74
Rot. Bonds6

About 3-amino-2-(3-fluoro-11-methyl-1-azabicyclo[4.3.2]undec-10-en-10-yl)-N-[5-fluoro-4-[4-(4-methyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]piperidin-3-yl]butanamide

3-amino-2-(3-fluoro-11-methyl-1-azabicyclo[4.3.2]undec-10-en-10-yl)-N-[5-fluoro-4-[4-(4-methyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]piperidin-3-yl]butanamide (PubChem CID 134321925) has the molecular formula C32H55F2N7O2 and a molecular weight of 607.84 g/mol. Its IUPAC name is 3-amino-2-(3-fluoro-11-methyl-1-azabicyclo[4.3.2]undec-10-en-10-yl)-N-[5-fluoro-4-[4-(4-methyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]piperidin-3-yl]butanamide.

Molecular Properties

Compound Name3-amino-2-(3-fluoro-11-methyl-1-azabicyclo[4.3.2]undec-10-en-10-yl)-N-[5-fluoro-4-[4-(4-methyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]piperidin-3-yl]butanamide
PubChem CID134321925
Molecular FormulaC32H55F2N7O2
Molecular Weight607.84 g/mol
Exact Mass607.44
IUPAC Name3-amino-2-(3-fluoro-11-methyl-1-azabicyclo[4.3.2]undec-10-en-10-yl)-N-[5-fluoro-4-[4-(4-methyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]piperidin-3-yl]butanamide
SMILESCC1=C(C(C(=O)NC2CNCC(F)C2N2CCC(C(=O)N3CCCN(C)CC3)CC2)C(C)N)N2CCCC1CCC(F)C2
InChIInChI=1S/C32H55F2N7O2/c1-21-23-6-4-12-41(20-25(33)8-7-23)29(21)28(22(2)35)31(42)37-27-19-36-18-26(34)30(27)39-14-9-24(10-15-39)32(43)40-13-5-11-38(3)16-17-40/h22-28,30,36H,4-20,35H2,1-3H3,(H,37,42)
InChIKeyVPPCXPNSAKIDRP-UHFFFAOYSA-N
XLogP1.74
TPSA97.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.84
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-amino-2-(3-fluoro-11-methyl-1-azabicyclo[4.3.2]undec-10-en-10-yl)-N-[5-fluoro-4-[4-(4-methyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]piperidin-3-yl]butanamide with MolForge

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Launch Full Analysis

Related Compounds

2-amino-6-fluoro-N-[5-fluoro-4-[3-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]piperidin-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146580001
3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
CID 134321523
(2R)-2-[amino-(ethenylamino)methyl]-N-[4-[4-(4-cyclobutylpiperazine-1-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-3-(2-fluorobutylimino)-4-methylheptanamide
CID 138645686
3,3-diamino-N-[4-[4-(azetidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-2-(1,4-diethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide
CID 123222548
2-amino-6-fluoro-N-[5-fluoro-4-[4-(3-hydroxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137284620
2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-methylmorpholine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]-4-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 163439362
2-amino-6-fluoro-N-[5-fluoro-4-[4-[(3S)-3-methylpiperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643831
2-amino-6-fluoro-N-[5-fluoro-4-[4-(3-methylsulfonylazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643768
[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]-pyrrolidin-1-ylmethanone
CID 109145589
2-amino-N-[4-[4-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140644191
3,3-diamino-2-(10-fluoro-7,7-dipropyl-azacycloundec-2-yl)-N-(5-fluoro-4-pyrrolidin-1-ylpiperidin-3-yl)propanamide
CID 163523990
4-amino-9-fluoro-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperazin-1-yl]piperidin-3-yl]-6-hexan-3-yl-2-methyl-1,5-diazecane-3-carboxamide
CID 134321857

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(3-fluoro-11-methyl-1-azabicyclo[4.3.2]undec-10-en-10-yl)-N-[5-fluoro-4-[4-(4-methyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]piperidin-3-yl]butanamide?
The IUPAC name of 3-amino-2-(3-fluoro-11-methyl-1-azabicyclo[4.3.2]undec-10-en-10-yl)-N-[5-fluoro-4-[4-(4-methyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]piperidin-3-yl]butanamide (CID 134321925) is 3-amino-2-(3-fluoro-11-methyl-1-azabicyclo[4.3.2]undec-10-en-10-yl)-N-[5-fluoro-4-[4-(4-methyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]piperidin-3-yl]butanamide.
What is the SMILES notation for 3-amino-2-(3-fluoro-11-methyl-1-azabicyclo[4.3.2]undec-10-en-10-yl)-N-[5-fluoro-4-[4-(4-methyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]piperidin-3-yl]butanamide?
The canonical SMILES for 3-amino-2-(3-fluoro-11-methyl-1-azabicyclo[4.3.2]undec-10-en-10-yl)-N-[5-fluoro-4-[4-(4-methyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]piperidin-3-yl]butanamide is CC1=C(C(C(=O)NC2CNCC(F)C2N2CCC(C(=O)N3CCCN(C)CC3)CC2)C(C)N)N2CCCC1CCC(F)C2.
What is the InChIKey of 3-amino-2-(3-fluoro-11-methyl-1-azabicyclo[4.3.2]undec-10-en-10-yl)-N-[5-fluoro-4-[4-(4-methyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]piperidin-3-yl]butanamide?
The InChIKey is VPPCXPNSAKIDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55F2N7O2/c1-21-23-6-4-12-41(20-25(33)8-7-23)29(21)28(22(2)35)31(42)37-27-19-36-18-26(34)30(27)39-14-9-24(10-15-39)32(43)40-13-5-11-38(3)16-17-40/h22-28,30,36H,4-20,35H2,1-3H3,(H,37,42).
What are the key properties of 3-amino-2-(3-fluoro-11-methyl-1-azabicyclo[4.3.2]undec-10-en-10-yl)-N-[5-fluoro-4-[4-(4-methyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]piperidin-3-yl]butanamide?
3-amino-2-(3-fluoro-11-methyl-1-azabicyclo[4.3.2]undec-10-en-10-yl)-N-[5-fluoro-4-[4-(4-methyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]piperidin-3-yl]butanamide has a molecular weight of 607.84 g/mol, XLogP of 1.74, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(3-fluoro-11-methyl-1-azabicyclo[4.3.2]undec-10-en-10-yl)-N-[5-fluoro-4-[4-(4-methyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]piperidin-3-yl]butanamide is sourced from PubChem (CID 134321925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).