2-(diaminomethyl)-3-(2-fluorobutylamino)-N-[3-fluoro-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2,3,4,5-tetrahydropyridin-5-yl]butanamide

C24H45F2N7O2 — CID 155150810

IUPAC2-(diaminomethyl)-3-(2-fluorobutylamino)-N-[3-fluoro-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2,3,4,5-tetrahydropyridin-5-yl]butanamide
SMILESCCC(F)CNC(C)C(C(=O)NC1C=NCC(F)C1N1CCC(CN2CCOCC2)CC1)C(N)N
InChIInChI=1S/C24H45F2N7O2/c1-3-18(25)12-30-16(2)21(23(27)28)24(34)31-20-14-29-13-19(26)22(20)33-6-4-17(5-7-33)15-32-8-10-35-11-9-32/h14,16-23,30H,3-13,15,27-28H2,1-2H3,(H,31,34)
InChIKeyXBXLXZMQFVBQBA-UHFFFAOYSA-N
MW501.67 g/mol
LogP-0.11
Rot. Bonds11

About 2-(diaminomethyl)-3-(2-fluorobutylamino)-N-[3-fluoro-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2,3,4,5-tetrahydropyridin-5-yl]butanamide

2-(diaminomethyl)-3-(2-fluorobutylamino)-N-[3-fluoro-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2,3,4,5-tetrahydropyridin-5-yl]butanamide (PubChem CID 155150810) has the molecular formula C24H45F2N7O2 and a molecular weight of 501.67 g/mol. Its IUPAC name is 2-(diaminomethyl)-3-(2-fluorobutylamino)-N-[3-fluoro-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2,3,4,5-tetrahydropyridin-5-yl]butanamide.

Molecular Properties

Compound Name2-(diaminomethyl)-3-(2-fluorobutylamino)-N-[3-fluoro-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2,3,4,5-tetrahydropyridin-5-yl]butanamide
PubChem CID155150810
Molecular FormulaC24H45F2N7O2
Molecular Weight501.67 g/mol
Exact Mass501.36
IUPAC Name2-(diaminomethyl)-3-(2-fluorobutylamino)-N-[3-fluoro-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2,3,4,5-tetrahydropyridin-5-yl]butanamide
SMILESCCC(F)CNC(C)C(C(=O)NC1C=NCC(F)C1N1CCC(CN2CCOCC2)CC1)C(N)N
InChIInChI=1S/C24H45F2N7O2/c1-3-18(25)12-30-16(2)21(23(27)28)24(34)31-20-14-29-13-19(26)22(20)33-6-4-17(5-7-33)15-32-8-10-35-11-9-32/h14,16-23,30H,3-13,15,27-28H2,1-2H3,(H,31,34)
InChIKeyXBXLXZMQFVBQBA-UHFFFAOYSA-N
XLogP-0.11
TPSA121.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.67
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
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 2-(diaminomethyl)-3-(2-fluorobutylamino)-N-[3-fluoro-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2,3,4,5-tetrahydropyridin-5-yl]butanamide?
The IUPAC name of 2-(diaminomethyl)-3-(2-fluorobutylamino)-N-[3-fluoro-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2,3,4,5-tetrahydropyridin-5-yl]butanamide (CID 155150810) is 2-(diaminomethyl)-3-(2-fluorobutylamino)-N-[3-fluoro-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2,3,4,5-tetrahydropyridin-5-yl]butanamide.
What is the SMILES notation for 2-(diaminomethyl)-3-(2-fluorobutylamino)-N-[3-fluoro-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2,3,4,5-tetrahydropyridin-5-yl]butanamide?
The canonical SMILES for 2-(diaminomethyl)-3-(2-fluorobutylamino)-N-[3-fluoro-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2,3,4,5-tetrahydropyridin-5-yl]butanamide is CCC(F)CNC(C)C(C(=O)NC1C=NCC(F)C1N1CCC(CN2CCOCC2)CC1)C(N)N.
What is the InChIKey of 2-(diaminomethyl)-3-(2-fluorobutylamino)-N-[3-fluoro-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2,3,4,5-tetrahydropyridin-5-yl]butanamide?
The InChIKey is XBXLXZMQFVBQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45F2N7O2/c1-3-18(25)12-30-16(2)21(23(27)28)24(34)31-20-14-29-13-19(26)22(20)33-6-4-17(5-7-33)15-32-8-10-35-11-9-32/h14,16-23,30H,3-13,15,27-28H2,1-2H3,(H,31,34).
What are the key properties of 2-(diaminomethyl)-3-(2-fluorobutylamino)-N-[3-fluoro-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2,3,4,5-tetrahydropyridin-5-yl]butanamide?
2-(diaminomethyl)-3-(2-fluorobutylamino)-N-[3-fluoro-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2,3,4,5-tetrahydropyridin-5-yl]butanamide has a molecular weight of 501.67 g/mol, XLogP of -0.11, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diaminomethyl)-3-(2-fluorobutylamino)-N-[3-fluoro-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2,3,4,5-tetrahydropyridin-5-yl]butanamide is sourced from PubChem (CID 155150810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).