4-amino-5-[4-[cyclopropyl-[(6-methyl-2-pyridinyl)carbamoyl]amino]-3-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

C23H21FN8O2 — CID 142703647

IUPAC4-amino-5-[4-[cyclopropyl-[(6-methyl-2-pyridinyl)carbamoyl]amino]-3-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCc1cccc(NC(=O)N(c2ccc(-c3c(C(N)=O)cn4ncnc(N)c34)cc2F)C2CC2)n1
InChIInChI=1S/C23H21FN8O2/c1-12-3-2-4-18(29-12)30-23(34)32(14-6-7-14)17-8-5-13(9-16(17)24)19-15(22(26)33)10-31-20(19)21(25)27-11-28-31/h2-5,8-11,14H,6-7H2,1H3,(H2,26,33)(H2,25,27,28)(H,29,30,34)
InChIKeyIBNXKUXERAZSOH-UHFFFAOYSA-N
MW460.47 g/mol
LogP3.12
Rot. Bonds5

About 4-amino-5-[4-[cyclopropyl-[(6-methyl-2-pyridinyl)carbamoyl]amino]-3-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

4-amino-5-[4-[cyclopropyl-[(6-methyl-2-pyridinyl)carbamoyl]amino]-3-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (PubChem CID 142703647) has the molecular formula C23H21FN8O2 and a molecular weight of 460.47 g/mol. Its IUPAC name is 4-amino-5-[4-[cyclopropyl-[(6-methyl-2-pyridinyl)carbamoyl]amino]-3-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.

Molecular Properties

Compound Name4-amino-5-[4-[cyclopropyl-[(6-methyl-2-pyridinyl)carbamoyl]amino]-3-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
PubChem CID142703647
Molecular FormulaC23H21FN8O2
Molecular Weight460.47 g/mol
Exact Mass460.18
IUPAC Name4-amino-5-[4-[cyclopropyl-[(6-methyl-2-pyridinyl)carbamoyl]amino]-3-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCc1cccc(NC(=O)N(c2ccc(-c3c(C(N)=O)cn4ncnc(N)c34)cc2F)C2CC2)n1
InChIInChI=1S/C23H21FN8O2/c1-12-3-2-4-18(29-12)30-23(34)32(14-6-7-14)17-8-5-13(9-16(17)24)19-15(22(26)33)10-31-20(19)21(25)27-11-28-31/h2-5,8-11,14H,6-7H2,1H3,(H2,26,33)(H2,25,27,28)(H,29,30,34)
InChIKeyIBNXKUXERAZSOH-UHFFFAOYSA-N
XLogP3.12
TPSA144.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[4-[cyclopropyl-[(6-methyl-2-pyridinyl)carbamoyl]amino]-3-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The IUPAC name of 4-amino-5-[4-[cyclopropyl-[(6-methyl-2-pyridinyl)carbamoyl]amino]-3-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (CID 142703647) is 4-amino-5-[4-[cyclopropyl-[(6-methyl-2-pyridinyl)carbamoyl]amino]-3-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.
What is the SMILES notation for 4-amino-5-[4-[cyclopropyl-[(6-methyl-2-pyridinyl)carbamoyl]amino]-3-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The canonical SMILES for 4-amino-5-[4-[cyclopropyl-[(6-methyl-2-pyridinyl)carbamoyl]amino]-3-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is Cc1cccc(NC(=O)N(c2ccc(-c3c(C(N)=O)cn4ncnc(N)c34)cc2F)C2CC2)n1.
What is the InChIKey of 4-amino-5-[4-[cyclopropyl-[(6-methyl-2-pyridinyl)carbamoyl]amino]-3-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The InChIKey is IBNXKUXERAZSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN8O2/c1-12-3-2-4-18(29-12)30-23(34)32(14-6-7-14)17-8-5-13(9-16(17)24)19-15(22(26)33)10-31-20(19)21(25)27-11-28-31/h2-5,8-11,14H,6-7H2,1H3,(H2,26,33)(H2,25,27,28)(H,29,30,34).
What are the key properties of 4-amino-5-[4-[cyclopropyl-[(6-methyl-2-pyridinyl)carbamoyl]amino]-3-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
4-amino-5-[4-[cyclopropyl-[(6-methyl-2-pyridinyl)carbamoyl]amino]-3-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide has a molecular weight of 460.47 g/mol, XLogP of 3.12, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[4-[cyclopropyl-[(6-methyl-2-pyridinyl)carbamoyl]amino]-3-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is sourced from PubChem (CID 142703647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).