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

C30H54F3N7O — CID 138645413

IUPAC3,3-diamino-N-[4-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide
SMILESNC(N)C(C(=O)NC1CNCCC1N1CCC(CN2CCC(F)(F)C2)CC1)C1CC2(CCCCC2)CCC(F)CN1
InChIInChI=1S/C30H54F3N7O/c31-22-4-10-29(8-2-1-3-9-29)16-23(37-17-22)26(27(34)35)28(41)38-24-18-36-12-5-25(24)40-13-6-21(7-14-40)19-39-15-11-30(32,33)20-39/h21-27,36-37H,1-20,34-35H2,(H,38,41)
InChIKeyPJXUMSDIOOSNTI-UHFFFAOYSA-N
MW585.80 g/mol
LogP2.18
Rot. Bonds7

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

3,3-diamino-N-[4-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide (PubChem CID 138645413) has the molecular formula C30H54F3N7O and a molecular weight of 585.80 g/mol. Its IUPAC name is 3,3-diamino-N-[4-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide.

Molecular Properties

Compound Name3,3-diamino-N-[4-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide
PubChem CID138645413
Molecular FormulaC30H54F3N7O
Molecular Weight585.80 g/mol
Exact Mass585.43
IUPAC Name3,3-diamino-N-[4-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide
SMILESNC(N)C(C(=O)NC1CNCCC1N1CCC(CN2CCC(F)(F)C2)CC1)C1CC2(CCCCC2)CCC(F)CN1
InChIInChI=1S/C30H54F3N7O/c31-22-4-10-29(8-2-1-3-9-29)16-23(37-17-22)26(27(34)35)28(41)38-24-18-36-12-5-25(24)40-13-6-21(7-14-40)19-39-15-11-30(32,33)20-39/h21-27,36-37H,1-20,34-35H2,(H,38,41)
InChIKeyPJXUMSDIOOSNTI-UHFFFAOYSA-N
XLogP2.18
TPSA111.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.80
LogP ≤ 52.18
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-N-[4-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide?
The IUPAC name of 3,3-diamino-N-[4-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide (CID 138645413) is 3,3-diamino-N-[4-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide.
What is the SMILES notation for 3,3-diamino-N-[4-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide?
The canonical SMILES for 3,3-diamino-N-[4-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide is NC(N)C(C(=O)NC1CNCCC1N1CCC(CN2CCC(F)(F)C2)CC1)C1CC2(CCCCC2)CCC(F)CN1.
What is the InChIKey of 3,3-diamino-N-[4-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide?
The InChIKey is PJXUMSDIOOSNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54F3N7O/c31-22-4-10-29(8-2-1-3-9-29)16-23(37-17-22)26(27(34)35)28(41)38-24-18-36-12-5-25(24)40-13-6-21(7-14-40)19-39-15-11-30(32,33)20-39/h21-27,36-37H,1-20,34-35H2,(H,38,41).
What are the key properties of 3,3-diamino-N-[4-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide?
3,3-diamino-N-[4-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide has a molecular weight of 585.80 g/mol, XLogP of 2.18, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-N-[4-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide is sourced from PubChem (CID 138645413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).