6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-5-(6-methoxy-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

C24H24F3N5O3 — CID 118195123

IUPAC6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-5-(6-methoxy-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2CC[C@@H](CN)C2)cn1
InChIInChI=1S/C24H24F3N5O3/c1-34-21-7-2-16(12-29-21)20-10-17(13-30-22(20)32-9-8-15(11-28)14-32)23(33)31-18-3-5-19(6-4-18)35-24(25,26)27/h2-7,10,12-13,15H,8-9,11,14,28H2,1H3,(H,31,33)/t15-/m0/s1
InChIKeyKKBNQDFLOWMOIR-HNNXBMFYSA-N
MW487.48 g/mol
LogP4.09
Rot. Bonds7

About 6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-5-(6-methoxy-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-5-(6-methoxy-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 118195123) has the molecular formula C24H24F3N5O3 and a molecular weight of 487.48 g/mol. Its IUPAC name is 6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-5-(6-methoxy-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-5-(6-methoxy-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
PubChem CID118195123
Molecular FormulaC24H24F3N5O3
Molecular Weight487.48 g/mol
Exact Mass487.18
IUPAC Name6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-5-(6-methoxy-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2CC[C@@H](CN)C2)cn1
InChIInChI=1S/C24H24F3N5O3/c1-34-21-7-2-16(12-29-21)20-10-17(13-30-22(20)32-9-8-15(11-28)14-32)23(33)31-18-3-5-19(6-4-18)35-24(25,26)27/h2-7,10,12-13,15H,8-9,11,14,28H2,1H3,(H,31,33)/t15-/m0/s1
InChIKeyKKBNQDFLOWMOIR-HNNXBMFYSA-N
XLogP4.09
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-5-(6-methoxy-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The IUPAC name of 6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-5-(6-methoxy-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (CID 118195123) is 6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-5-(6-methoxy-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-5-(6-methoxy-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-5-(6-methoxy-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is COc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2CC[C@@H](CN)C2)cn1.
What is the InChIKey of 6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-5-(6-methoxy-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The InChIKey is KKBNQDFLOWMOIR-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H24F3N5O3/c1-34-21-7-2-16(12-29-21)20-10-17(13-30-22(20)32-9-8-15(11-28)14-32)23(33)31-18-3-5-19(6-4-18)35-24(25,26)27/h2-7,10,12-13,15H,8-9,11,14,28H2,1H3,(H,31,33)/t15-/m0/s1.
What are the key properties of 6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-5-(6-methoxy-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-5-(6-methoxy-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 487.48 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-5-(6-methoxy-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 118195123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).