(2S,4S)-1-[2-[2-[(5-chloro-2-pyridinyl)amino]ethylamino]acetyl]-4-fluoropyrrolidine-2-carbonitrile

C14H17ClFN5O — CID 44560251

IUPAC(2S,4S)-1-[2-[2-[(5-chloro-2-pyridinyl)amino]ethylamino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1C[C@H](F)CN1C(=O)CNCCNc1ccc(Cl)cn1
InChIInChI=1S/C14H17ClFN5O/c15-10-1-2-13(20-7-10)19-4-3-18-8-14(22)21-9-11(16)5-12(21)6-17/h1-2,7,11-12,18H,3-5,8-9H2,(H,19,20)/t11-,12-/m0/s1
InChIKeyDBCZDTQNPPCANK-RYUDHWBXSA-N
MW325.78 g/mol
LogP1.20
Rot. Bonds6

About (2S,4S)-1-[2-[2-[(5-chloro-2-pyridinyl)amino]ethylamino]acetyl]-4-fluoropyrrolidine-2-carbonitrile

(2S,4S)-1-[2-[2-[(5-chloro-2-pyridinyl)amino]ethylamino]acetyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 44560251) has the molecular formula C14H17ClFN5O and a molecular weight of 325.78 g/mol. Its IUPAC name is (2S,4S)-1-[2-[2-[(5-chloro-2-pyridinyl)amino]ethylamino]acetyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-1-[2-[2-[(5-chloro-2-pyridinyl)amino]ethylamino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID44560251
Molecular FormulaC14H17ClFN5O
Molecular Weight325.78 g/mol
Exact Mass325.11
IUPAC Name(2S,4S)-1-[2-[2-[(5-chloro-2-pyridinyl)amino]ethylamino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1C[C@H](F)CN1C(=O)CNCCNc1ccc(Cl)cn1
InChIInChI=1S/C14H17ClFN5O/c15-10-1-2-13(20-7-10)19-4-3-18-8-14(22)21-9-11(16)5-12(21)6-17/h1-2,7,11-12,18H,3-5,8-9H2,(H,19,20)/t11-,12-/m0/s1
InChIKeyDBCZDTQNPPCANK-RYUDHWBXSA-N
XLogP1.20
TPSA81.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.78
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[2-[2-[(5-chloro-2-pyridinyl)amino]ethylamino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-1-[2-[2-[(5-chloro-2-pyridinyl)amino]ethylamino]acetyl]-4-fluoropyrrolidine-2-carbonitrile (CID 44560251) is (2S,4S)-1-[2-[2-[(5-chloro-2-pyridinyl)amino]ethylamino]acetyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-1-[2-[2-[(5-chloro-2-pyridinyl)amino]ethylamino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-1-[2-[2-[(5-chloro-2-pyridinyl)amino]ethylamino]acetyl]-4-fluoropyrrolidine-2-carbonitrile is N#C[C@@H]1C[C@H](F)CN1C(=O)CNCCNc1ccc(Cl)cn1.
What is the InChIKey of (2S,4S)-1-[2-[2-[(5-chloro-2-pyridinyl)amino]ethylamino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is DBCZDTQNPPCANK-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H17ClFN5O/c15-10-1-2-13(20-7-10)19-4-3-18-8-14(22)21-9-11(16)5-12(21)6-17/h1-2,7,11-12,18H,3-5,8-9H2,(H,19,20)/t11-,12-/m0/s1.
What are the key properties of (2S,4S)-1-[2-[2-[(5-chloro-2-pyridinyl)amino]ethylamino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
(2S,4S)-1-[2-[2-[(5-chloro-2-pyridinyl)amino]ethylamino]acetyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 325.78 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[2-[2-[(5-chloro-2-pyridinyl)amino]ethylamino]acetyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 44560251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).