(2S,3R)-N,N-dimethyl-1-(5-methylpyrimidin-2-yl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)

C21H25F6N5O4 — CID 155832416

IUPAC(2S,3R)-N,N-dimethyl-1-(5-methylpyrimidin-2-yl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cnc(N2CC[C@@H](N(C)C)[C@@H]2Cc2cccnc2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5.2C2HF3O2/c1-13-10-19-17(20-11-13)22-8-6-15(21(2)3)16(22)9-14-5-4-7-18-12-14;2*3-2(4,5)1(6)7/h4-5,7,10-12,15-16H,6,8-9H2,1-3H3;2*(H,6,7)/t15-,16+;;/m1../s1
InChIKeyYWTIGTLLKOPRFD-AFMFUHLNSA-N
MW525.45 g/mol
LogP3.20
Rot. Bonds4

About (2S,3R)-N,N-dimethyl-1-(5-methylpyrimidin-2-yl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)

(2S,3R)-N,N-dimethyl-1-(5-methylpyrimidin-2-yl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155832416) has the molecular formula C21H25F6N5O4 and a molecular weight of 525.45 g/mol. Its IUPAC name is (2S,3R)-N,N-dimethyl-1-(5-methylpyrimidin-2-yl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(2S,3R)-N,N-dimethyl-1-(5-methylpyrimidin-2-yl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155832416
Molecular FormulaC21H25F6N5O4
Molecular Weight525.45 g/mol
Exact Mass525.18
IUPAC Name(2S,3R)-N,N-dimethyl-1-(5-methylpyrimidin-2-yl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cnc(N2CC[C@@H](N(C)C)[C@@H]2Cc2cccnc2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5.2C2HF3O2/c1-13-10-19-17(20-11-13)22-8-6-15(21(2)3)16(22)9-14-5-4-7-18-12-14;2*3-2(4,5)1(6)7/h4-5,7,10-12,15-16H,6,8-9H2,1-3H3;2*(H,6,7)/t15-,16+;;/m1../s1
InChIKeyYWTIGTLLKOPRFD-AFMFUHLNSA-N
XLogP3.20
TPSA119.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.45
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3R)-1-(cyclopropylmethyl)-N,N-dimethyl-2-(pyridin-4-ylmethyl)pyrrolidin-3-amine;tris(2,2,2-trifluoroacetic acid)
CID 155827113
(2S,3R)-N,N-dimethyl-1-methylsulfonyl-2-(pyridin-3-ylmethyl)pyrrolidin-3-amine
CID 97392082
[(2S,3R)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 155843375
[(2S,3R)-3-(dimethylamino)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-(furan-2-yl)methanone
CID 97470905
(2S,3R)-1-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
CID 155835201
1-[(2S,3R)-2-benzyl-3-(dimethylamino)pyrrolidin-1-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid
CID 155861724
(4aR,7aR)-4-(5-methylpyrimidin-2-yl)-6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 127021841
(2S,3R)-1-(furan-2-ylmethyl)-N,N-dimethyl-2-(pyridin-4-ylmethyl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155863250
(2S,3S)-1-[(4-fluorophenyl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
CID 155823902
(2S,3R)-1-[(4-fluorophenyl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
CID 155829406
(3aS,7aS)-1-(5-methylpyrimidin-2-yl)-4-phenyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 127024051
[(2S,3R)-3-(dimethylamino)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 127023561

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N,N-dimethyl-1-(5-methylpyrimidin-2-yl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (2S,3R)-N,N-dimethyl-1-(5-methylpyrimidin-2-yl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid) (CID 155832416) is (2S,3R)-N,N-dimethyl-1-(5-methylpyrimidin-2-yl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (2S,3R)-N,N-dimethyl-1-(5-methylpyrimidin-2-yl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (2S,3R)-N,N-dimethyl-1-(5-methylpyrimidin-2-yl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid) is Cc1cnc(N2CC[C@@H](N(C)C)[C@@H]2Cc2cccnc2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3R)-N,N-dimethyl-1-(5-methylpyrimidin-2-yl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is YWTIGTLLKOPRFD-AFMFUHLNSA-N. The full InChI is InChI=1S/C17H23N5.2C2HF3O2/c1-13-10-19-17(20-11-13)22-8-6-15(21(2)3)16(22)9-14-5-4-7-18-12-14;2*3-2(4,5)1(6)7/h4-5,7,10-12,15-16H,6,8-9H2,1-3H3;2*(H,6,7)/t15-,16+;;/m1../s1.
What are the key properties of (2S,3R)-N,N-dimethyl-1-(5-methylpyrimidin-2-yl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)?
(2S,3R)-N,N-dimethyl-1-(5-methylpyrimidin-2-yl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 525.45 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N,N-dimethyl-1-(5-methylpyrimidin-2-yl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155832416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).