(2S)-1-[4-[(S)-amino(hydroxy)methyl]-6-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pyrimidin-2-yl]pyrrolidine-2-carboxamide

C23H22F3N5O4 — CID 144696079

IUPAC(2S)-1-[4-[(S)-amino(hydroxy)methyl]-6-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pyrimidin-2-yl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1c1nc(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)cc([C@@H](N)O)n1
InChIInChI=1S/C23H22F3N5O4/c24-23(25,26)35-16-9-7-15(8-10-16)34-14-5-3-13(4-6-14)17-12-18(20(27)32)30-22(29-17)31-11-1-2-19(31)21(28)33/h3-10,12,19-20,32H,1-2,11,27H2,(H2,28,33)/t19-,20-/m0/s1
InChIKeyLYHRHDZVAYGPGD-PMACEKPBSA-N
MW489.45 g/mol
LogP3.24
Rot. Bonds7

About (2S)-1-[4-[(S)-amino(hydroxy)methyl]-6-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pyrimidin-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[4-[(S)-amino(hydroxy)methyl]-6-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pyrimidin-2-yl]pyrrolidine-2-carboxamide (PubChem CID 144696079) has the molecular formula C23H22F3N5O4 and a molecular weight of 489.45 g/mol. Its IUPAC name is (2S)-1-[4-[(S)-amino(hydroxy)methyl]-6-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pyrimidin-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[4-[(S)-amino(hydroxy)methyl]-6-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pyrimidin-2-yl]pyrrolidine-2-carboxamide
PubChem CID144696079
Molecular FormulaC23H22F3N5O4
Molecular Weight489.45 g/mol
Exact Mass489.16
IUPAC Name(2S)-1-[4-[(S)-amino(hydroxy)methyl]-6-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pyrimidin-2-yl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1c1nc(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)cc([C@@H](N)O)n1
InChIInChI=1S/C23H22F3N5O4/c24-23(25,26)35-16-9-7-15(8-10-16)34-14-5-3-13(4-6-14)17-12-18(20(27)32)30-22(29-17)31-11-1-2-19(31)21(28)33/h3-10,12,19-20,32H,1-2,11,27H2,(H2,28,33)/t19-,20-/m0/s1
InChIKeyLYHRHDZVAYGPGD-PMACEKPBSA-N
XLogP3.24
TPSA136.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.45
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[(S)-amino(hydroxy)methyl]-6-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[4-[(S)-amino(hydroxy)methyl]-6-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pyrimidin-2-yl]pyrrolidine-2-carboxamide (CID 144696079) is (2S)-1-[4-[(S)-amino(hydroxy)methyl]-6-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pyrimidin-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[4-[(S)-amino(hydroxy)methyl]-6-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[4-[(S)-amino(hydroxy)methyl]-6-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pyrimidin-2-yl]pyrrolidine-2-carboxamide is NC(=O)[C@@H]1CCCN1c1nc(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)cc([C@@H](N)O)n1.
What is the InChIKey of (2S)-1-[4-[(S)-amino(hydroxy)methyl]-6-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is LYHRHDZVAYGPGD-PMACEKPBSA-N. The full InChI is InChI=1S/C23H22F3N5O4/c24-23(25,26)35-16-9-7-15(8-10-16)34-14-5-3-13(4-6-14)17-12-18(20(27)32)30-22(29-17)31-11-1-2-19(31)21(28)33/h3-10,12,19-20,32H,1-2,11,27H2,(H2,28,33)/t19-,20-/m0/s1.
What are the key properties of (2S)-1-[4-[(S)-amino(hydroxy)methyl]-6-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[4-[(S)-amino(hydroxy)methyl]-6-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pyrimidin-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 489.45 g/mol, XLogP of 3.24, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[(S)-amino(hydroxy)methyl]-6-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pyrimidin-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 144696079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).