6-[3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-5-(5-fluoro-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

C23H21F4N5O3 — CID 118195263

IUPAC6-[3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-5-(5-fluoro-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESNCC1CN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cncc(F)c2)CC1O
InChIInChI=1S/C23H21F4N5O3/c24-16-5-13(8-29-10-16)19-6-14(9-30-21(19)32-11-15(7-28)20(33)12-32)22(34)31-17-1-3-18(4-2-17)35-23(25,26)27/h1-6,8-10,15,20,33H,7,11-12,28H2,(H,31,34)
InChIKeyTTYAYOHWYHDSHW-UHFFFAOYSA-N
MW491.45 g/mol
LogP3.19
Rot. Bonds6

About 6-[3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-5-(5-fluoro-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

6-[3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-5-(5-fluoro-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 118195263) has the molecular formula C23H21F4N5O3 and a molecular weight of 491.45 g/mol. Its IUPAC name is 6-[3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-5-(5-fluoro-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-5-(5-fluoro-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
PubChem CID118195263
Molecular FormulaC23H21F4N5O3
Molecular Weight491.45 g/mol
Exact Mass491.16
IUPAC Name6-[3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-5-(5-fluoro-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESNCC1CN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cncc(F)c2)CC1O
InChIInChI=1S/C23H21F4N5O3/c24-16-5-13(8-29-10-16)19-6-14(9-30-21(19)32-11-15(7-28)20(33)12-32)22(34)31-17-1-3-18(4-2-17)35-23(25,26)27/h1-6,8-10,15,20,33H,7,11-12,28H2,(H,31,34)
InChIKeyTTYAYOHWYHDSHW-UHFFFAOYSA-N
XLogP3.19
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.45
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-5-(5-fluoro-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The IUPAC name of 6-[3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-5-(5-fluoro-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (CID 118195263) is 6-[3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-5-(5-fluoro-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-5-(5-fluoro-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-[3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-5-(5-fluoro-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is NCC1CN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cncc(F)c2)CC1O.
What is the InChIKey of 6-[3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-5-(5-fluoro-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The InChIKey is TTYAYOHWYHDSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N5O3/c24-16-5-13(8-29-10-16)19-6-14(9-30-21(19)32-11-15(7-28)20(33)12-32)22(34)31-17-1-3-18(4-2-17)35-23(25,26)27/h1-6,8-10,15,20,33H,7,11-12,28H2,(H,31,34).
What are the key properties of 6-[3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-5-(5-fluoro-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
6-[3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-5-(5-fluoro-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 491.45 g/mol, XLogP of 3.19, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-5-(5-fluoro-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 118195263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).