2-[2-(aminomethyl)-3-pyridinyl]-2-[5-fluoro-2-[2-(3-fluorophenyl)ethylamino]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]acetamide

C25H28F2N6O2 — CID 67188002

IUPAC2-[2-(aminomethyl)-3-pyridinyl]-2-[5-fluoro-2-[2-(3-fluorophenyl)ethylamino]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]acetamide
SMILESNCc1ncccc1C(C(N)=O)c1cc(F)c(N2CC[C@@H](O)C2)nc1NCCc1cccc(F)c1
InChIInChI=1S/C25H28F2N6O2/c26-16-4-1-3-15(11-16)6-9-31-24-19(12-20(27)25(32-24)33-10-7-17(34)14-33)22(23(29)35)18-5-2-8-30-21(18)13-28/h1-5,8,11-12,17,22,34H,6-7,9-10,13-14,28H2,(H2,29,35)(H,31,32)/t17-,22?/m1/s1
InChIKeyBSVDRRMBJGJYNT-PLEWWHCXSA-N
MW482.54 g/mol
LogP2.06
Rot. Bonds9

About 2-[2-(aminomethyl)-3-pyridinyl]-2-[5-fluoro-2-[2-(3-fluorophenyl)ethylamino]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]acetamide

2-[2-(aminomethyl)-3-pyridinyl]-2-[5-fluoro-2-[2-(3-fluorophenyl)ethylamino]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]acetamide (PubChem CID 67188002) has the molecular formula C25H28F2N6O2 and a molecular weight of 482.54 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-3-pyridinyl]-2-[5-fluoro-2-[2-(3-fluorophenyl)ethylamino]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[2-(aminomethyl)-3-pyridinyl]-2-[5-fluoro-2-[2-(3-fluorophenyl)ethylamino]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]acetamide
PubChem CID67188002
Molecular FormulaC25H28F2N6O2
Molecular Weight482.54 g/mol
Exact Mass482.22
IUPAC Name2-[2-(aminomethyl)-3-pyridinyl]-2-[5-fluoro-2-[2-(3-fluorophenyl)ethylamino]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]acetamide
SMILESNCc1ncccc1C(C(N)=O)c1cc(F)c(N2CC[C@@H](O)C2)nc1NCCc1cccc(F)c1
InChIInChI=1S/C25H28F2N6O2/c26-16-4-1-3-15(11-16)6-9-31-24-19(12-20(27)25(32-24)33-10-7-17(34)14-33)22(23(29)35)18-5-2-8-30-21(18)13-28/h1-5,8,11-12,17,22,34H,6-7,9-10,13-14,28H2,(H2,29,35)(H,31,32)/t17-,22?/m1/s1
InChIKeyBSVDRRMBJGJYNT-PLEWWHCXSA-N
XLogP2.06
TPSA130.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-3-pyridinyl]-2-[5-fluoro-2-[2-(3-fluorophenyl)ethylamino]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]acetamide?
The IUPAC name of 2-[2-(aminomethyl)-3-pyridinyl]-2-[5-fluoro-2-[2-(3-fluorophenyl)ethylamino]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]acetamide (CID 67188002) is 2-[2-(aminomethyl)-3-pyridinyl]-2-[5-fluoro-2-[2-(3-fluorophenyl)ethylamino]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]acetamide.
What is the SMILES notation for 2-[2-(aminomethyl)-3-pyridinyl]-2-[5-fluoro-2-[2-(3-fluorophenyl)ethylamino]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]acetamide?
The canonical SMILES for 2-[2-(aminomethyl)-3-pyridinyl]-2-[5-fluoro-2-[2-(3-fluorophenyl)ethylamino]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]acetamide is NCc1ncccc1C(C(N)=O)c1cc(F)c(N2CC[C@@H](O)C2)nc1NCCc1cccc(F)c1.
What is the InChIKey of 2-[2-(aminomethyl)-3-pyridinyl]-2-[5-fluoro-2-[2-(3-fluorophenyl)ethylamino]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]acetamide?
The InChIKey is BSVDRRMBJGJYNT-PLEWWHCXSA-N. The full InChI is InChI=1S/C25H28F2N6O2/c26-16-4-1-3-15(11-16)6-9-31-24-19(12-20(27)25(32-24)33-10-7-17(34)14-33)22(23(29)35)18-5-2-8-30-21(18)13-28/h1-5,8,11-12,17,22,34H,6-7,9-10,13-14,28H2,(H2,29,35)(H,31,32)/t17-,22?/m1/s1.
What are the key properties of 2-[2-(aminomethyl)-3-pyridinyl]-2-[5-fluoro-2-[2-(3-fluorophenyl)ethylamino]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]acetamide?
2-[2-(aminomethyl)-3-pyridinyl]-2-[5-fluoro-2-[2-(3-fluorophenyl)ethylamino]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]acetamide has a molecular weight of 482.54 g/mol, XLogP of 2.06, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-3-pyridinyl]-2-[5-fluoro-2-[2-(3-fluorophenyl)ethylamino]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]acetamide is sourced from PubChem (CID 67188002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).