N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[4-(dipyridin-3-ylamino)pyrazol-1-yl]pyridin-2-amine;2,2,2-trifluoroacetic acid

C30H25F3N10O2 — CID 117077084

IUPACN-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[4-(dipyridin-3-ylamino)pyrazol-1-yl]pyridin-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1nc(C)n(-c2ccc(Nc3cc(-n4cc(N(c5cccnc5)c5cccnc5)cn4)ccn3)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H24N10.C2HF3O2/c1-20-33-21(2)38(35-20)23-9-7-22(8-10-23)34-28-15-24(11-14-31-28)36-19-27(18-32-36)37(25-5-3-12-29-16-25)26-6-4-13-30-17-26;3-2(4,5)1(6)7/h3-19H,1-2H3,(H,31,34);(H,6,7)
InChIKeySMHMRMKTSRNCDO-UHFFFAOYSA-N
MW614.59 g/mol
LogP6.10
Rot. Bonds7

About N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[4-(dipyridin-3-ylamino)pyrazol-1-yl]pyridin-2-amine;2,2,2-trifluoroacetic acid

N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[4-(dipyridin-3-ylamino)pyrazol-1-yl]pyridin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 117077084) has the molecular formula C30H25F3N10O2 and a molecular weight of 614.59 g/mol. Its IUPAC name is N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[4-(dipyridin-3-ylamino)pyrazol-1-yl]pyridin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[4-(dipyridin-3-ylamino)pyrazol-1-yl]pyridin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID117077084
Molecular FormulaC30H25F3N10O2
Molecular Weight614.59 g/mol
Exact Mass614.21
IUPAC NameN-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[4-(dipyridin-3-ylamino)pyrazol-1-yl]pyridin-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1nc(C)n(-c2ccc(Nc3cc(-n4cc(N(c5cccnc5)c5cccnc5)cn4)ccn3)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H24N10.C2HF3O2/c1-20-33-21(2)38(35-20)23-9-7-22(8-10-23)34-28-15-24(11-14-31-28)36-19-27(18-32-36)37(25-5-3-12-29-16-25)26-6-4-13-30-17-26;3-2(4,5)1(6)7/h3-19H,1-2H3,(H,31,34);(H,6,7)
InChIKeySMHMRMKTSRNCDO-UHFFFAOYSA-N
XLogP6.10
TPSA139.77 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500614.59
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[4-(dipyridin-3-ylamino)pyrazol-1-yl]pyridin-2-amine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[4-(dipyridin-3-ylamino)pyrazol-1-yl]pyridin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[4-(dipyridin-3-ylamino)pyrazol-1-yl]pyridin-2-amine;2,2,2-trifluoroacetic acid (CID 117077084) is N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[4-(dipyridin-3-ylamino)pyrazol-1-yl]pyridin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[4-(dipyridin-3-ylamino)pyrazol-1-yl]pyridin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[4-(dipyridin-3-ylamino)pyrazol-1-yl]pyridin-2-amine;2,2,2-trifluoroacetic acid is Cc1nc(C)n(-c2ccc(Nc3cc(-n4cc(N(c5cccnc5)c5cccnc5)cn4)ccn3)cc2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[4-(dipyridin-3-ylamino)pyrazol-1-yl]pyridin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is SMHMRMKTSRNCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N10.C2HF3O2/c1-20-33-21(2)38(35-20)23-9-7-22(8-10-23)34-28-15-24(11-14-31-28)36-19-27(18-32-36)37(25-5-3-12-29-16-25)26-6-4-13-30-17-26;3-2(4,5)1(6)7/h3-19H,1-2H3,(H,31,34);(H,6,7).
What are the key properties of N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[4-(dipyridin-3-ylamino)pyrazol-1-yl]pyridin-2-amine;2,2,2-trifluoroacetic acid?
N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[4-(dipyridin-3-ylamino)pyrazol-1-yl]pyridin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 614.59 g/mol, XLogP of 6.10, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[4-(dipyridin-3-ylamino)pyrazol-1-yl]pyridin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117077084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).