N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-7-[[2-(1H-pyrazol-5-ylamino)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide

C27H25F3N6O2 — CID 66721513

IUPACN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-7-[[2-(1H-pyrazol-5-ylamino)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
SMILESNCc1cc(NC(=O)C2CCc3ccc(Oc4ccnc(Nc5ccn[nH]5)c4)cc3C2)cc(C(F)(F)F)c1
InChIInChI=1S/C27H25F3N6O2/c28-27(29,30)20-9-16(15-31)10-21(13-20)34-26(37)18-2-1-17-3-4-22(12-19(17)11-18)38-23-5-7-32-25(14-23)35-24-6-8-33-36-24/h3-10,12-14,18H,1-2,11,15,31H2,(H,34,37)(H2,32,33,35,36)
InChIKeyHXOLYTBSPSKFRR-UHFFFAOYSA-N
MW522.53 g/mol
LogP5.56
Rot. Bonds7

About N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-7-[[2-(1H-pyrazol-5-ylamino)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide

N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-7-[[2-(1H-pyrazol-5-ylamino)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide (PubChem CID 66721513) has the molecular formula C27H25F3N6O2 and a molecular weight of 522.53 g/mol. Its IUPAC name is N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-7-[[2-(1H-pyrazol-5-ylamino)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-7-[[2-(1H-pyrazol-5-ylamino)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
PubChem CID66721513
Molecular FormulaC27H25F3N6O2
Molecular Weight522.53 g/mol
Exact Mass522.20
IUPAC NameN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-7-[[2-(1H-pyrazol-5-ylamino)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
SMILESNCc1cc(NC(=O)C2CCc3ccc(Oc4ccnc(Nc5ccn[nH]5)c4)cc3C2)cc(C(F)(F)F)c1
InChIInChI=1S/C27H25F3N6O2/c28-27(29,30)20-9-16(15-31)10-21(13-20)34-26(37)18-2-1-17-3-4-22(12-19(17)11-18)38-23-5-7-32-25(14-23)35-24-6-8-33-36-24/h3-10,12-14,18H,1-2,11,15,31H2,(H,34,37)(H2,32,33,35,36)
InChIKeyHXOLYTBSPSKFRR-UHFFFAOYSA-N
XLogP5.56
TPSA117.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.53
LogP ≤ 55.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 51355181
methyl N-[4-[[(7S)-7-[[3-(aminomethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-pyridinyl]carbamate
CID 123961872
(3R)-N-[4-[[7-[[3-(aminomethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-pyridinyl]pyrrolidine-3-carboxamide
CID 69438082
7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-N-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 66721701
tert-butyl-[[3-[[7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methyl]carbamic acid
CID 66721327
(2S)-7-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 66721576
7-[[2-[(2-methoxyacetyl)amino]-4-pyridinyl]oxy]-N-[3-(methylaminomethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 66721728
7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-N-[3-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 66721195
7-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 66721581
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 58902262
N-methyl-4-[[7-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]pyridine-2-carboxamide
CID 66721472
4-[[7-[[3-(aminomethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-3-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N-methylpyridine-2-carboxamide
CID 66721438

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-7-[[2-(1H-pyrazol-5-ylamino)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The IUPAC name of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-7-[[2-(1H-pyrazol-5-ylamino)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide (CID 66721513) is N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-7-[[2-(1H-pyrazol-5-ylamino)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide.
What is the SMILES notation for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-7-[[2-(1H-pyrazol-5-ylamino)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The canonical SMILES for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-7-[[2-(1H-pyrazol-5-ylamino)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide is NCc1cc(NC(=O)C2CCc3ccc(Oc4ccnc(Nc5ccn[nH]5)c4)cc3C2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-7-[[2-(1H-pyrazol-5-ylamino)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The InChIKey is HXOLYTBSPSKFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O2/c28-27(29,30)20-9-16(15-31)10-21(13-20)34-26(37)18-2-1-17-3-4-22(12-19(17)11-18)38-23-5-7-32-25(14-23)35-24-6-8-33-36-24/h3-10,12-14,18H,1-2,11,15,31H2,(H,34,37)(H2,32,33,35,36).
What are the key properties of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-7-[[2-(1H-pyrazol-5-ylamino)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-7-[[2-(1H-pyrazol-5-ylamino)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide has a molecular weight of 522.53 g/mol, XLogP of 5.56, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-7-[[2-(1H-pyrazol-5-ylamino)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide is sourced from PubChem (CID 66721513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).