N-[4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]cyclopropanecarboxamide

C22H21FN6O2 — CID 171398942

IUPACN-[4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]cyclopropanecarboxamide
SMILESCc1c(F)cccc1Nc1c(-c2ccnc(NC(=O)C3CC3)n2)[nH]c2c1C(=O)NCC2
InChIInChI=1S/C22H21FN6O2/c1-11-13(23)3-2-4-14(11)26-19-17-15(7-9-24-21(17)31)27-18(19)16-8-10-25-22(28-16)29-20(30)12-5-6-12/h2-4,8,10,12,26-27H,5-7,9H2,1H3,(H,24,31)(H,25,28,29,30)
InChIKeyGZMRZYRYCDBELK-UHFFFAOYSA-N
MW420.45 g/mol
LogP3.30
Rot. Bonds5

About N-[4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]cyclopropanecarboxamide

N-[4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]cyclopropanecarboxamide (PubChem CID 171398942) has the molecular formula C22H21FN6O2 and a molecular weight of 420.45 g/mol. Its IUPAC name is N-[4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]cyclopropanecarboxamide
PubChem CID171398942
Molecular FormulaC22H21FN6O2
Molecular Weight420.45 g/mol
Exact Mass420.17
IUPAC NameN-[4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]cyclopropanecarboxamide
SMILESCc1c(F)cccc1Nc1c(-c2ccnc(NC(=O)C3CC3)n2)[nH]c2c1C(=O)NCC2
InChIInChI=1S/C22H21FN6O2/c1-11-13(23)3-2-4-14(11)26-19-17-15(7-9-24-21(17)31)27-18(19)16-8-10-25-22(28-16)29-20(30)12-5-6-12/h2-4,8,10,12,26-27H,5-7,9H2,1H3,(H,24,31)(H,25,28,29,30)
InChIKeyGZMRZYRYCDBELK-UHFFFAOYSA-N
XLogP3.30
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]cyclopropanecarboxamide (CID 171398942) is N-[4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]cyclopropanecarboxamide is Cc1c(F)cccc1Nc1c(-c2ccnc(NC(=O)C3CC3)n2)[nH]c2c1C(=O)NCC2.
What is the InChIKey of N-[4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]cyclopropanecarboxamide?
The InChIKey is GZMRZYRYCDBELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O2/c1-11-13(23)3-2-4-14(11)26-19-17-15(7-9-24-21(17)31)27-18(19)16-8-10-25-22(28-16)29-20(30)12-5-6-12/h2-4,8,10,12,26-27H,5-7,9H2,1H3,(H,24,31)(H,25,28,29,30).
What are the key properties of N-[4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]cyclopropanecarboxamide?
N-[4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]cyclopropanecarboxamide has a molecular weight of 420.45 g/mol, XLogP of 3.30, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 171398942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).