(3-hydroxycyclobutyl)methyl-[(1S,3R)-3-[3-[[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamic acid

C22H26F3N5O4 — CID 155025458

IUPAC(3-hydroxycyclobutyl)methyl-[(1S,3R)-3-[3-[[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamic acid
SMILESO=C(Cc1ccc(C(F)(F)F)nc1)Nc1cc([C@@H]2CC[C@H](N(CC3CC(O)C3)C(=O)O)C2)[nH]n1
InChIInChI=1S/C22H26F3N5O4/c23-22(24,25)18-4-1-12(10-26-18)7-20(32)27-19-9-17(28-29-19)14-2-3-15(8-14)30(21(33)34)11-13-5-16(31)6-13/h1,4,9-10,13-16,31H,2-3,5-8,11H2,(H,33,34)(H2,27,28,29,32)/t13?,14-,15+,16?/m1/s1
InChIKeyNXPIVANRJKQKFD-FYRZTWFESA-N
MW481.48 g/mol
LogP3.39
Rot. Bonds7

About (3-hydroxycyclobutyl)methyl-[(1S,3R)-3-[3-[[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamic acid

(3-hydroxycyclobutyl)methyl-[(1S,3R)-3-[3-[[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamic acid (PubChem CID 155025458) has the molecular formula C22H26F3N5O4 and a molecular weight of 481.48 g/mol. Its IUPAC name is (3-hydroxycyclobutyl)methyl-[(1S,3R)-3-[3-[[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamic acid.

Molecular Properties

Compound Name(3-hydroxycyclobutyl)methyl-[(1S,3R)-3-[3-[[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamic acid
PubChem CID155025458
Molecular FormulaC22H26F3N5O4
Molecular Weight481.48 g/mol
Exact Mass481.19
IUPAC Name(3-hydroxycyclobutyl)methyl-[(1S,3R)-3-[3-[[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamic acid
SMILESO=C(Cc1ccc(C(F)(F)F)nc1)Nc1cc([C@@H]2CC[C@H](N(CC3CC(O)C3)C(=O)O)C2)[nH]n1
InChIInChI=1S/C22H26F3N5O4/c23-22(24,25)18-4-1-12(10-26-18)7-20(32)27-19-9-17(28-29-19)14-2-3-15(8-14)30(21(33)34)11-13-5-16(31)6-13/h1,4,9-10,13-16,31H,2-3,5-8,11H2,(H,33,34)(H2,27,28,29,32)/t13?,14-,15+,16?/m1/s1
InChIKeyNXPIVANRJKQKFD-FYRZTWFESA-N
XLogP3.39
TPSA131.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxycyclobutyl)methyl-[(1S,3R)-3-[3-[[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamic acid?
The IUPAC name of (3-hydroxycyclobutyl)methyl-[(1S,3R)-3-[3-[[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamic acid (CID 155025458) is (3-hydroxycyclobutyl)methyl-[(1S,3R)-3-[3-[[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamic acid.
What is the SMILES notation for (3-hydroxycyclobutyl)methyl-[(1S,3R)-3-[3-[[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamic acid?
The canonical SMILES for (3-hydroxycyclobutyl)methyl-[(1S,3R)-3-[3-[[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamic acid is O=C(Cc1ccc(C(F)(F)F)nc1)Nc1cc([C@@H]2CC[C@H](N(CC3CC(O)C3)C(=O)O)C2)[nH]n1.
What is the InChIKey of (3-hydroxycyclobutyl)methyl-[(1S,3R)-3-[3-[[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamic acid?
The InChIKey is NXPIVANRJKQKFD-FYRZTWFESA-N. The full InChI is InChI=1S/C22H26F3N5O4/c23-22(24,25)18-4-1-12(10-26-18)7-20(32)27-19-9-17(28-29-19)14-2-3-15(8-14)30(21(33)34)11-13-5-16(31)6-13/h1,4,9-10,13-16,31H,2-3,5-8,11H2,(H,33,34)(H2,27,28,29,32)/t13?,14-,15+,16?/m1/s1.
What are the key properties of (3-hydroxycyclobutyl)methyl-[(1S,3R)-3-[3-[[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamic acid?
(3-hydroxycyclobutyl)methyl-[(1S,3R)-3-[3-[[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamic acid has a molecular weight of 481.48 g/mol, XLogP of 3.39, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxycyclobutyl)methyl-[(1S,3R)-3-[3-[[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamic acid is sourced from PubChem (CID 155025458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).