[5-[4,6-diamino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-2-pyridinyl]carbamic acid

C24H16ClF3N8O2 — CID 71184250

IUPAC[5-[4,6-diamino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-2-pyridinyl]carbamic acid
SMILESNc1nc(-n2nc(Cc3c(F)ccc(F)c3F)c3cc(Cl)ccc32)nc(N)c1-c1ccc(NC(=O)O)nc1
InChIInChI=1S/C24H16ClF3N8O2/c25-11-2-5-17-13(7-11)16(8-12-14(26)3-4-15(27)20(12)28)35-36(17)23-33-21(29)19(22(30)34-23)10-1-6-18(31-9-10)32-24(37)38/h1-7,9H,8H2,(H,31,32)(H,37,38)(H4,29,30,33,34)
InChIKeyYMRCMBPXSDGPKN-UHFFFAOYSA-N
MW540.89 g/mol
LogP4.79
Rot. Bonds5

About [5-[4,6-diamino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-2-pyridinyl]carbamic acid

[5-[4,6-diamino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-2-pyridinyl]carbamic acid (PubChem CID 71184250) has the molecular formula C24H16ClF3N8O2 and a molecular weight of 540.89 g/mol. Its IUPAC name is [5-[4,6-diamino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-2-pyridinyl]carbamic acid.

Molecular Properties

Compound Name[5-[4,6-diamino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-2-pyridinyl]carbamic acid
PubChem CID71184250
Molecular FormulaC24H16ClF3N8O2
Molecular Weight540.89 g/mol
Exact Mass540.10
IUPAC Name[5-[4,6-diamino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-2-pyridinyl]carbamic acid
SMILESNc1nc(-n2nc(Cc3c(F)ccc(F)c3F)c3cc(Cl)ccc32)nc(N)c1-c1ccc(NC(=O)O)nc1
InChIInChI=1S/C24H16ClF3N8O2/c25-11-2-5-17-13(7-11)16(8-12-14(26)3-4-15(27)20(12)28)35-36(17)23-33-21(29)19(22(30)34-23)10-1-6-18(31-9-10)32-24(37)38/h1-7,9H,8H2,(H,31,32)(H,37,38)(H4,29,30,33,34)
InChIKeyYMRCMBPXSDGPKN-UHFFFAOYSA-N
XLogP4.79
TPSA157.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.89
LogP ≤ 54.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[4,6-diamino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-2-pyridinyl]carbamic acid?
The IUPAC name of [5-[4,6-diamino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-2-pyridinyl]carbamic acid (CID 71184250) is [5-[4,6-diamino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-2-pyridinyl]carbamic acid.
What is the SMILES notation for [5-[4,6-diamino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-2-pyridinyl]carbamic acid?
The canonical SMILES for [5-[4,6-diamino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-2-pyridinyl]carbamic acid is Nc1nc(-n2nc(Cc3c(F)ccc(F)c3F)c3cc(Cl)ccc32)nc(N)c1-c1ccc(NC(=O)O)nc1.
What is the InChIKey of [5-[4,6-diamino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-2-pyridinyl]carbamic acid?
The InChIKey is YMRCMBPXSDGPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF3N8O2/c25-11-2-5-17-13(7-11)16(8-12-14(26)3-4-15(27)20(12)28)35-36(17)23-33-21(29)19(22(30)34-23)10-1-6-18(31-9-10)32-24(37)38/h1-7,9H,8H2,(H,31,32)(H,37,38)(H4,29,30,33,34).
What are the key properties of [5-[4,6-diamino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-2-pyridinyl]carbamic acid?
[5-[4,6-diamino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-2-pyridinyl]carbamic acid has a molecular weight of 540.89 g/mol, XLogP of 4.79, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4,6-diamino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-2-pyridinyl]carbamic acid is sourced from PubChem (CID 71184250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).