3,3-diamino-2-(5-fluoro-1-pentyl-1,3-diazinan-2-yl)-N-[4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide

C27H51FN8O2 — CID 155150889

IUPAC3,3-diamino-2-(5-fluoro-1-pentyl-1,3-diazinan-2-yl)-N-[4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
SMILESCCCCCN1CC(F)CNC1C(C(=O)NC1CNCCC1N1CCC(C(=O)N2CCCC2)CC1)C(N)N
InChIInChI=1S/C27H51FN8O2/c1-2-3-4-13-36-18-20(28)16-32-25(36)23(24(29)30)26(37)33-21-17-31-10-7-22(21)34-14-8-19(9-15-34)27(38)35-11-5-6-12-35/h19-25,31-32H,2-18,29-30H2,1H3,(H,33,37)
InChIKeyHOSCCGFNEPFZJC-UHFFFAOYSA-N
MW538.76 g/mol
LogP-0.21
Rot. Bonds10

About 3,3-diamino-2-(5-fluoro-1-pentyl-1,3-diazinan-2-yl)-N-[4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(5-fluoro-1-pentyl-1,3-diazinan-2-yl)-N-[4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide (PubChem CID 155150889) has the molecular formula C27H51FN8O2 and a molecular weight of 538.76 g/mol. Its IUPAC name is 3,3-diamino-2-(5-fluoro-1-pentyl-1,3-diazinan-2-yl)-N-[4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(5-fluoro-1-pentyl-1,3-diazinan-2-yl)-N-[4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
PubChem CID155150889
Molecular FormulaC27H51FN8O2
Molecular Weight538.76 g/mol
Exact Mass538.41
IUPAC Name3,3-diamino-2-(5-fluoro-1-pentyl-1,3-diazinan-2-yl)-N-[4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
SMILESCCCCCN1CC(F)CNC1C(C(=O)NC1CNCCC1N1CCC(C(=O)N2CCCC2)CC1)C(N)N
InChIInChI=1S/C27H51FN8O2/c1-2-3-4-13-36-18-20(28)16-32-25(36)23(24(29)30)26(37)33-21-17-31-10-7-22(21)34-14-8-19(9-15-34)27(38)35-11-5-6-12-35/h19-25,31-32H,2-18,29-30H2,1H3,(H,33,37)
InChIKeyHOSCCGFNEPFZJC-UHFFFAOYSA-N
XLogP-0.21
TPSA131.99 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.76
LogP ≤ 5-0.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(5-fluoro-1-pentyl-1,3-diazinan-2-yl)-N-[4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(5-fluoro-1-pentyl-1,3-diazinan-2-yl)-N-[4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide (CID 155150889) is 3,3-diamino-2-(5-fluoro-1-pentyl-1,3-diazinan-2-yl)-N-[4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(5-fluoro-1-pentyl-1,3-diazinan-2-yl)-N-[4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(5-fluoro-1-pentyl-1,3-diazinan-2-yl)-N-[4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide is CCCCCN1CC(F)CNC1C(C(=O)NC1CNCCC1N1CCC(C(=O)N2CCCC2)CC1)C(N)N.
What is the InChIKey of 3,3-diamino-2-(5-fluoro-1-pentyl-1,3-diazinan-2-yl)-N-[4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?
The InChIKey is HOSCCGFNEPFZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H51FN8O2/c1-2-3-4-13-36-18-20(28)16-32-25(36)23(24(29)30)26(37)33-21-17-31-10-7-22(21)34-14-8-19(9-15-34)27(38)35-11-5-6-12-35/h19-25,31-32H,2-18,29-30H2,1H3,(H,33,37).
What are the key properties of 3,3-diamino-2-(5-fluoro-1-pentyl-1,3-diazinan-2-yl)-N-[4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?
3,3-diamino-2-(5-fluoro-1-pentyl-1,3-diazinan-2-yl)-N-[4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 538.76 g/mol, XLogP of -0.21, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(5-fluoro-1-pentyl-1,3-diazinan-2-yl)-N-[4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 155150889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).