(7R)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(3R,6S)-1-methyl-6-(trifluoromethyl)piperidin-3-yl]-4-azaspiro[2.5]octane-7-carboxamide

C25H30F4N6O3 — CID 163295749

IUPAC(7R)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(3R,6S)-1-methyl-6-(trifluoromethyl)piperidin-3-yl]-4-azaspiro[2.5]octane-7-carboxamide
SMILESCOc1cc(-c2cc(C(=O)N3CC[C@@H](C(=O)N[C@@H]4CC[C@@H](C(F)(F)F)N(C)C4)CC34CC4)[nH]n2)c(F)cn1
InChIInChI=1S/C25H30F4N6O3/c1-34-13-15(3-4-20(34)25(27,28)29)31-22(36)14-5-8-35(24(11-14)6-7-24)23(37)19-10-18(32-33-19)16-9-21(38-2)30-12-17(16)26/h9-10,12,14-15,20H,3-8,11,13H2,1-2H3,(H,31,36)(H,32,33)/t14-,15-,20+/m1/s1
InChIKeyNZGXNNHXVVBKGB-SXGZJXTBSA-N
MW538.55 g/mol
LogP3.15
Rot. Bonds5

About (7R)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(3R,6S)-1-methyl-6-(trifluoromethyl)piperidin-3-yl]-4-azaspiro[2.5]octane-7-carboxamide

(7R)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(3R,6S)-1-methyl-6-(trifluoromethyl)piperidin-3-yl]-4-azaspiro[2.5]octane-7-carboxamide (PubChem CID 163295749) has the molecular formula C25H30F4N6O3 and a molecular weight of 538.55 g/mol. Its IUPAC name is (7R)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(3R,6S)-1-methyl-6-(trifluoromethyl)piperidin-3-yl]-4-azaspiro[2.5]octane-7-carboxamide.

Molecular Properties

Compound Name(7R)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(3R,6S)-1-methyl-6-(trifluoromethyl)piperidin-3-yl]-4-azaspiro[2.5]octane-7-carboxamide
PubChem CID163295749
Molecular FormulaC25H30F4N6O3
Molecular Weight538.55 g/mol
Exact Mass538.23
IUPAC Name(7R)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(3R,6S)-1-methyl-6-(trifluoromethyl)piperidin-3-yl]-4-azaspiro[2.5]octane-7-carboxamide
SMILESCOc1cc(-c2cc(C(=O)N3CC[C@@H](C(=O)N[C@@H]4CC[C@@H](C(F)(F)F)N(C)C4)CC34CC4)[nH]n2)c(F)cn1
InChIInChI=1S/C25H30F4N6O3/c1-34-13-15(3-4-20(34)25(27,28)29)31-22(36)14-5-8-35(24(11-14)6-7-24)23(37)19-10-18(32-33-19)16-9-21(38-2)30-12-17(16)26/h9-10,12,14-15,20H,3-8,11,13H2,1-2H3,(H,31,36)(H,32,33)/t14-,15-,20+/m1/s1
InChIKeyNZGXNNHXVVBKGB-SXGZJXTBSA-N
XLogP3.15
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.55
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (7R)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(3R,6S)-1-methyl-6-(trifluoromethyl)piperidin-3-yl]-4-azaspiro[2.5]octane-7-carboxamide?
The IUPAC name of (7R)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(3R,6S)-1-methyl-6-(trifluoromethyl)piperidin-3-yl]-4-azaspiro[2.5]octane-7-carboxamide (CID 163295749) is (7R)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(3R,6S)-1-methyl-6-(trifluoromethyl)piperidin-3-yl]-4-azaspiro[2.5]octane-7-carboxamide.
What is the SMILES notation for (7R)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(3R,6S)-1-methyl-6-(trifluoromethyl)piperidin-3-yl]-4-azaspiro[2.5]octane-7-carboxamide?
The canonical SMILES for (7R)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(3R,6S)-1-methyl-6-(trifluoromethyl)piperidin-3-yl]-4-azaspiro[2.5]octane-7-carboxamide is COc1cc(-c2cc(C(=O)N3CC[C@@H](C(=O)N[C@@H]4CC[C@@H](C(F)(F)F)N(C)C4)CC34CC4)[nH]n2)c(F)cn1.
What is the InChIKey of (7R)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(3R,6S)-1-methyl-6-(trifluoromethyl)piperidin-3-yl]-4-azaspiro[2.5]octane-7-carboxamide?
The InChIKey is NZGXNNHXVVBKGB-SXGZJXTBSA-N. The full InChI is InChI=1S/C25H30F4N6O3/c1-34-13-15(3-4-20(34)25(27,28)29)31-22(36)14-5-8-35(24(11-14)6-7-24)23(37)19-10-18(32-33-19)16-9-21(38-2)30-12-17(16)26/h9-10,12,14-15,20H,3-8,11,13H2,1-2H3,(H,31,36)(H,32,33)/t14-,15-,20+/m1/s1.
What are the key properties of (7R)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(3R,6S)-1-methyl-6-(trifluoromethyl)piperidin-3-yl]-4-azaspiro[2.5]octane-7-carboxamide?
(7R)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(3R,6S)-1-methyl-6-(trifluoromethyl)piperidin-3-yl]-4-azaspiro[2.5]octane-7-carboxamide has a molecular weight of 538.55 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(3R,6S)-1-methyl-6-(trifluoromethyl)piperidin-3-yl]-4-azaspiro[2.5]octane-7-carboxamide is sourced from PubChem (CID 163295749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).