(5-chloro-2-pyrimidin-2-ylphenyl)-[(6S)-6-[[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone

C24H21ClF3N5O — CID 71602542

IUPAC(5-chloro-2-pyrimidin-2-ylphenyl)-[(6S)-6-[[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone
SMILESO=C(c1cc(Cl)ccc1-c1ncccn1)N1CC2(CC2)C[C@H]1CNc1cc(C(F)(F)F)ccn1
InChIInChI=1S/C24H21ClF3N5O/c25-16-2-3-18(21-30-7-1-8-31-21)19(11-16)22(34)33-14-23(5-6-23)12-17(33)13-32-20-10-15(4-9-29-20)24(26,27)28/h1-4,7-11,17H,5-6,12-14H2,(H,29,32)/t17-/m0/s1
InChIKeyASXNPNYNZNCONJ-KRWDZBQOSA-N
MW487.91 g/mol
LogP5.32
Rot. Bonds5

About (5-chloro-2-pyrimidin-2-ylphenyl)-[(6S)-6-[[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone

(5-chloro-2-pyrimidin-2-ylphenyl)-[(6S)-6-[[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone (PubChem CID 71602542) has the molecular formula C24H21ClF3N5O and a molecular weight of 487.91 g/mol. Its IUPAC name is (5-chloro-2-pyrimidin-2-ylphenyl)-[(6S)-6-[[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-pyrimidin-2-ylphenyl)-[(6S)-6-[[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone
PubChem CID71602542
Molecular FormulaC24H21ClF3N5O
Molecular Weight487.91 g/mol
Exact Mass487.14
IUPAC Name(5-chloro-2-pyrimidin-2-ylphenyl)-[(6S)-6-[[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone
SMILESO=C(c1cc(Cl)ccc1-c1ncccn1)N1CC2(CC2)C[C@H]1CNc1cc(C(F)(F)F)ccn1
InChIInChI=1S/C24H21ClF3N5O/c25-16-2-3-18(21-30-7-1-8-31-21)19(11-16)22(34)33-14-23(5-6-23)12-17(33)13-32-20-10-15(4-9-29-20)24(26,27)28/h1-4,7-11,17H,5-6,12-14H2,(H,29,32)/t17-/m0/s1
InChIKeyASXNPNYNZNCONJ-KRWDZBQOSA-N
XLogP5.32
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.91
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-pyrimidin-2-ylphenyl)-[(6S)-6-[[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone?
The IUPAC name of (5-chloro-2-pyrimidin-2-ylphenyl)-[(6S)-6-[[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone (CID 71602542) is (5-chloro-2-pyrimidin-2-ylphenyl)-[(6S)-6-[[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone.
What is the SMILES notation for (5-chloro-2-pyrimidin-2-ylphenyl)-[(6S)-6-[[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone?
The canonical SMILES for (5-chloro-2-pyrimidin-2-ylphenyl)-[(6S)-6-[[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone is O=C(c1cc(Cl)ccc1-c1ncccn1)N1CC2(CC2)C[C@H]1CNc1cc(C(F)(F)F)ccn1.
What is the InChIKey of (5-chloro-2-pyrimidin-2-ylphenyl)-[(6S)-6-[[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone?
The InChIKey is ASXNPNYNZNCONJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H21ClF3N5O/c25-16-2-3-18(21-30-7-1-8-31-21)19(11-16)22(34)33-14-23(5-6-23)12-17(33)13-32-20-10-15(4-9-29-20)24(26,27)28/h1-4,7-11,17H,5-6,12-14H2,(H,29,32)/t17-/m0/s1.
What are the key properties of (5-chloro-2-pyrimidin-2-ylphenyl)-[(6S)-6-[[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone?
(5-chloro-2-pyrimidin-2-ylphenyl)-[(6S)-6-[[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone has a molecular weight of 487.91 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-pyrimidin-2-ylphenyl)-[(6S)-6-[[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptan-5-yl]methanone is sourced from PubChem (CID 71602542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).