1-[2-[(2-amino-4-pyridinyl)-dideuteriomethyl]-1H-indol-4-yl]-3-(5-chloro-2-fluorophenyl)urea

C21H17ClFN5O — CID 87073768

IUPAC1-[2-[(2-amino-4-pyridinyl)-dideuteriomethyl]-1H-indol-4-yl]-3-(5-chloro-2-fluorophenyl)urea
SMILES[2H]C([2H])(c1ccnc(N)c1)c1cc2c(NC(=O)Nc3cc(Cl)ccc3F)cccc2[nH]1
InChIInChI=1S/C21H17ClFN5O/c22-13-4-5-16(23)19(10-13)28-21(29)27-18-3-1-2-17-15(18)11-14(26-17)8-12-6-7-25-20(24)9-12/h1-7,9-11,26H,8H2,(H2,24,25)(H2,27,28,29)/i8D2
InChIKeyMAJUUQCSCIFBBN-MGVXTIMCSA-N
MW411.86 g/mol
LogP5.17
Rot. Bonds4

About 1-[2-[(2-amino-4-pyridinyl)-dideuteriomethyl]-1H-indol-4-yl]-3-(5-chloro-2-fluorophenyl)urea

1-[2-[(2-amino-4-pyridinyl)-dideuteriomethyl]-1H-indol-4-yl]-3-(5-chloro-2-fluorophenyl)urea (PubChem CID 87073768) has the molecular formula C21H17ClFN5O and a molecular weight of 411.86 g/mol. Its IUPAC name is 1-[2-[(2-amino-4-pyridinyl)-dideuteriomethyl]-1H-indol-4-yl]-3-(5-chloro-2-fluorophenyl)urea.

Molecular Properties

Compound Name1-[2-[(2-amino-4-pyridinyl)-dideuteriomethyl]-1H-indol-4-yl]-3-(5-chloro-2-fluorophenyl)urea
PubChem CID87073768
Molecular FormulaC21H17ClFN5O
Molecular Weight411.86 g/mol
Exact Mass411.12
IUPAC Name1-[2-[(2-amino-4-pyridinyl)-dideuteriomethyl]-1H-indol-4-yl]-3-(5-chloro-2-fluorophenyl)urea
SMILES[2H]C([2H])(c1ccnc(N)c1)c1cc2c(NC(=O)Nc3cc(Cl)ccc3F)cccc2[nH]1
InChIInChI=1S/C21H17ClFN5O/c22-13-4-5-16(23)19(10-13)28-21(29)27-18-3-1-2-17-15(18)11-14(26-17)8-12-6-7-25-20(24)9-12/h1-7,9-11,26H,8H2,(H2,24,25)(H2,27,28,29)/i8D2
InChIKeyMAJUUQCSCIFBBN-MGVXTIMCSA-N
XLogP5.17
TPSA95.83 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.86
LogP ≤ 55.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-amino-4-pyridinyl)-dideuteriomethyl]-1H-indol-4-yl]-3-(5-chloro-2-fluorophenyl)urea?
The IUPAC name of 1-[2-[(2-amino-4-pyridinyl)-dideuteriomethyl]-1H-indol-4-yl]-3-(5-chloro-2-fluorophenyl)urea (CID 87073768) is 1-[2-[(2-amino-4-pyridinyl)-dideuteriomethyl]-1H-indol-4-yl]-3-(5-chloro-2-fluorophenyl)urea.
What is the SMILES notation for 1-[2-[(2-amino-4-pyridinyl)-dideuteriomethyl]-1H-indol-4-yl]-3-(5-chloro-2-fluorophenyl)urea?
The canonical SMILES for 1-[2-[(2-amino-4-pyridinyl)-dideuteriomethyl]-1H-indol-4-yl]-3-(5-chloro-2-fluorophenyl)urea is [2H]C([2H])(c1ccnc(N)c1)c1cc2c(NC(=O)Nc3cc(Cl)ccc3F)cccc2[nH]1.
What is the InChIKey of 1-[2-[(2-amino-4-pyridinyl)-dideuteriomethyl]-1H-indol-4-yl]-3-(5-chloro-2-fluorophenyl)urea?
The InChIKey is MAJUUQCSCIFBBN-MGVXTIMCSA-N. The full InChI is InChI=1S/C21H17ClFN5O/c22-13-4-5-16(23)19(10-13)28-21(29)27-18-3-1-2-17-15(18)11-14(26-17)8-12-6-7-25-20(24)9-12/h1-7,9-11,26H,8H2,(H2,24,25)(H2,27,28,29)/i8D2.
What are the key properties of 1-[2-[(2-amino-4-pyridinyl)-dideuteriomethyl]-1H-indol-4-yl]-3-(5-chloro-2-fluorophenyl)urea?
1-[2-[(2-amino-4-pyridinyl)-dideuteriomethyl]-1H-indol-4-yl]-3-(5-chloro-2-fluorophenyl)urea has a molecular weight of 411.86 g/mol, XLogP of 5.17, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-amino-4-pyridinyl)-dideuteriomethyl]-1H-indol-4-yl]-3-(5-chloro-2-fluorophenyl)urea is sourced from PubChem (CID 87073768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).