[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(2,4-difluoropent-4-enylamino)methylamino]piperidin-1-yl]methanone

C23H35F3N6O — CID 89125316

IUPAC[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(2,4-difluoropent-4-enylamino)methylamino]piperidin-1-yl]methanone
SMILESC=C(F)CC(F)CNCNC1CCN(C(=O)C2(F)CCN(Cc3ccnc(N)c3)CC2)CC1
InChIInChI=1S/C23H35F3N6O/c1-17(24)12-19(25)14-28-16-30-20-3-8-32(9-4-20)22(33)23(26)5-10-31(11-6-23)15-18-2-7-29-21(27)13-18/h2,7,13,19-20,28,30H,1,3-6,8-12,14-16H2,(H2,27,29)
InChIKeyCGQNSVGTVCXZDV-UHFFFAOYSA-N
MW468.57 g/mol
LogP2.31
Rot. Bonds10

About [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(2,4-difluoropent-4-enylamino)methylamino]piperidin-1-yl]methanone

[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(2,4-difluoropent-4-enylamino)methylamino]piperidin-1-yl]methanone (PubChem CID 89125316) has the molecular formula C23H35F3N6O and a molecular weight of 468.57 g/mol. Its IUPAC name is [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(2,4-difluoropent-4-enylamino)methylamino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(2,4-difluoropent-4-enylamino)methylamino]piperidin-1-yl]methanone
PubChem CID89125316
Molecular FormulaC23H35F3N6O
Molecular Weight468.57 g/mol
Exact Mass468.28
IUPAC Name[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(2,4-difluoropent-4-enylamino)methylamino]piperidin-1-yl]methanone
SMILESC=C(F)CC(F)CNCNC1CCN(C(=O)C2(F)CCN(Cc3ccnc(N)c3)CC2)CC1
InChIInChI=1S/C23H35F3N6O/c1-17(24)12-19(25)14-28-16-30-20-3-8-32(9-4-20)22(33)23(26)5-10-31(11-6-23)15-18-2-7-29-21(27)13-18/h2,7,13,19-20,28,30H,1,3-6,8-12,14-16H2,(H2,27,29)
InChIKeyCGQNSVGTVCXZDV-UHFFFAOYSA-N
XLogP2.31
TPSA86.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(2,4-difluoropent-4-enylamino)methylamino]piperidin-1-yl]methanone?
The IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(2,4-difluoropent-4-enylamino)methylamino]piperidin-1-yl]methanone (CID 89125316) is [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(2,4-difluoropent-4-enylamino)methylamino]piperidin-1-yl]methanone.
What is the SMILES notation for [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(2,4-difluoropent-4-enylamino)methylamino]piperidin-1-yl]methanone?
The canonical SMILES for [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(2,4-difluoropent-4-enylamino)methylamino]piperidin-1-yl]methanone is C=C(F)CC(F)CNCNC1CCN(C(=O)C2(F)CCN(Cc3ccnc(N)c3)CC2)CC1.
What is the InChIKey of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(2,4-difluoropent-4-enylamino)methylamino]piperidin-1-yl]methanone?
The InChIKey is CGQNSVGTVCXZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35F3N6O/c1-17(24)12-19(25)14-28-16-30-20-3-8-32(9-4-20)22(33)23(26)5-10-31(11-6-23)15-18-2-7-29-21(27)13-18/h2,7,13,19-20,28,30H,1,3-6,8-12,14-16H2,(H2,27,29).
What are the key properties of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(2,4-difluoropent-4-enylamino)methylamino]piperidin-1-yl]methanone?
[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(2,4-difluoropent-4-enylamino)methylamino]piperidin-1-yl]methanone has a molecular weight of 468.57 g/mol, XLogP of 2.31, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(2,4-difluoropent-4-enylamino)methylamino]piperidin-1-yl]methanone is sourced from PubChem (CID 89125316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).