(3R)-1-[[1-[2-[3,5-bis(trifluoromethyl)anilino]-5-fluoropyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol

C22H20F7N5O — CID 53233536

IUPAC(3R)-1-[[1-[2-[3,5-bis(trifluoromethyl)anilino]-5-fluoropyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol
SMILESCc1cn(-c2nc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ncc2F)cc1CN1CC[C@@H](O)C1
InChIInChI=1S/C22H20F7N5O/c1-12-8-34(10-13(12)9-33-3-2-17(35)11-33)19-18(23)7-30-20(32-19)31-16-5-14(21(24,25)26)4-15(6-16)22(27,28)29/h4-8,10,17,35H,2-3,9,11H2,1H3,(H,30,31,32)/t17-/m1/s1
InChIKeySWLZSBQVAQKAQR-QGZVFWFLSA-N
MW503.42 g/mol
LogP5.06
Rot. Bonds5

About (3R)-1-[[1-[2-[3,5-bis(trifluoromethyl)anilino]-5-fluoropyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol

(3R)-1-[[1-[2-[3,5-bis(trifluoromethyl)anilino]-5-fluoropyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol (PubChem CID 53233536) has the molecular formula C22H20F7N5O and a molecular weight of 503.42 g/mol. Its IUPAC name is (3R)-1-[[1-[2-[3,5-bis(trifluoromethyl)anilino]-5-fluoropyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[[1-[2-[3,5-bis(trifluoromethyl)anilino]-5-fluoropyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol
PubChem CID53233536
Molecular FormulaC22H20F7N5O
Molecular Weight503.42 g/mol
Exact Mass503.16
IUPAC Name(3R)-1-[[1-[2-[3,5-bis(trifluoromethyl)anilino]-5-fluoropyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol
SMILESCc1cn(-c2nc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ncc2F)cc1CN1CC[C@@H](O)C1
InChIInChI=1S/C22H20F7N5O/c1-12-8-34(10-13(12)9-33-3-2-17(35)11-33)19-18(23)7-30-20(32-19)31-16-5-14(21(24,25)26)4-15(6-16)22(27,28)29/h4-8,10,17,35H,2-3,9,11H2,1H3,(H,30,31,32)/t17-/m1/s1
InChIKeySWLZSBQVAQKAQR-QGZVFWFLSA-N
XLogP5.06
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.42
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[1-[2-[3,5-bis(trifluoromethyl)anilino]-5-fluoropyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[[1-[2-[3,5-bis(trifluoromethyl)anilino]-5-fluoropyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol (CID 53233536) is (3R)-1-[[1-[2-[3,5-bis(trifluoromethyl)anilino]-5-fluoropyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[[1-[2-[3,5-bis(trifluoromethyl)anilino]-5-fluoropyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[[1-[2-[3,5-bis(trifluoromethyl)anilino]-5-fluoropyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol is Cc1cn(-c2nc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ncc2F)cc1CN1CC[C@@H](O)C1.
What is the InChIKey of (3R)-1-[[1-[2-[3,5-bis(trifluoromethyl)anilino]-5-fluoropyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol?
The InChIKey is SWLZSBQVAQKAQR-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H20F7N5O/c1-12-8-34(10-13(12)9-33-3-2-17(35)11-33)19-18(23)7-30-20(32-19)31-16-5-14(21(24,25)26)4-15(6-16)22(27,28)29/h4-8,10,17,35H,2-3,9,11H2,1H3,(H,30,31,32)/t17-/m1/s1.
What are the key properties of (3R)-1-[[1-[2-[3,5-bis(trifluoromethyl)anilino]-5-fluoropyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol?
(3R)-1-[[1-[2-[3,5-bis(trifluoromethyl)anilino]-5-fluoropyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol has a molecular weight of 503.42 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[1-[2-[3,5-bis(trifluoromethyl)anilino]-5-fluoropyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 53233536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).