3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-(3-fluoroazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide

C29H51F2N7O2 — CID 134321529

IUPAC3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-(3-fluoroazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
SMILESNC(N)C(C(=O)NC1CNCCC1N1CCC(C(=O)N2CC(F)C2)CC1)C1CC2(CCCCC2)CCC(F)CN1
InChIInChI=1S/C29H51F2N7O2/c30-20-4-10-29(8-2-1-3-9-29)14-22(35-15-20)25(26(32)33)27(39)36-23-16-34-11-5-24(23)37-12-6-19(7-13-37)28(40)38-17-21(31)18-38/h19-26,34-35H,1-18,32-33H2,(H,36,39)
InChIKeyNJLYXPBUDFLMGP-UHFFFAOYSA-N
MW567.77 g/mol
LogP1.02
Rot. Bonds6

About 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-(3-fluoroazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-(3-fluoroazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide (PubChem CID 134321529) has the molecular formula C29H51F2N7O2 and a molecular weight of 567.77 g/mol. Its IUPAC name is 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-(3-fluoroazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-(3-fluoroazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
PubChem CID134321529
Molecular FormulaC29H51F2N7O2
Molecular Weight567.77 g/mol
Exact Mass567.41
IUPAC Name3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-(3-fluoroazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
SMILESNC(N)C(C(=O)NC1CNCCC1N1CCC(C(=O)N2CC(F)C2)CC1)C1CC2(CCCCC2)CCC(F)CN1
InChIInChI=1S/C29H51F2N7O2/c30-20-4-10-29(8-2-1-3-9-29)14-22(35-15-20)25(26(32)33)27(39)36-23-16-34-11-5-24(23)37-12-6-19(7-13-37)28(40)38-17-21(31)18-38/h19-26,34-35H,1-18,32-33H2,(H,36,39)
InChIKeyNJLYXPBUDFLMGP-UHFFFAOYSA-N
XLogP1.02
TPSA128.75 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.77
LogP ≤ 51.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-(3-fluoroazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-(3-fluoroazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide (CID 134321529) is 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-(3-fluoroazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-(3-fluoroazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-(3-fluoroazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide is NC(N)C(C(=O)NC1CNCCC1N1CCC(C(=O)N2CC(F)C2)CC1)C1CC2(CCCCC2)CCC(F)CN1.
What is the InChIKey of 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-(3-fluoroazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?
The InChIKey is NJLYXPBUDFLMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H51F2N7O2/c30-20-4-10-29(8-2-1-3-9-29)14-22(35-15-20)25(26(32)33)27(39)36-23-16-34-11-5-24(23)37-12-6-19(7-13-37)28(40)38-17-21(31)18-38/h19-26,34-35H,1-18,32-33H2,(H,36,39).
What are the key properties of 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-(3-fluoroazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?
3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-(3-fluoroazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 567.77 g/mol, XLogP of 1.02, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[4-(3-fluoroazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 134321529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).