N-propan-2-yl-4-[[4-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]methyl]piperidine-1-carboxamide

C28H35N9O — CID 118504146

IUPACN-propan-2-yl-4-[[4-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]methyl]piperidine-1-carboxamide
SMILESCC(C)NC(=O)N1CCC(Cn2cc(-c3cnc4ccc(Nc5cc(C(C)C)cnn5)nc4c3)cn2)CC1
InChIInChI=1S/C28H35N9O/c1-18(2)21-12-27(35-30-14-21)34-26-6-5-24-25(33-26)11-22(13-29-24)23-15-31-37(17-23)16-20-7-9-36(10-8-20)28(38)32-19(3)4/h5-6,11-15,17-20H,7-10,16H2,1-4H3,(H,32,38)(H,33,34,35)
InChIKeyRQOACCGAPKEWKA-UHFFFAOYSA-N
MW513.65 g/mol
LogP4.98
Rot. Bonds7

About N-propan-2-yl-4-[[4-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]methyl]piperidine-1-carboxamide

N-propan-2-yl-4-[[4-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]methyl]piperidine-1-carboxamide (PubChem CID 118504146) has the molecular formula C28H35N9O and a molecular weight of 513.65 g/mol. Its IUPAC name is N-propan-2-yl-4-[[4-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]methyl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-propan-2-yl-4-[[4-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]methyl]piperidine-1-carboxamide
PubChem CID118504146
Molecular FormulaC28H35N9O
Molecular Weight513.65 g/mol
Exact Mass513.30
IUPAC NameN-propan-2-yl-4-[[4-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]methyl]piperidine-1-carboxamide
SMILESCC(C)NC(=O)N1CCC(Cn2cc(-c3cnc4ccc(Nc5cc(C(C)C)cnn5)nc4c3)cn2)CC1
InChIInChI=1S/C28H35N9O/c1-18(2)21-12-27(35-30-14-21)34-26-6-5-24-25(33-26)11-22(13-29-24)23-15-31-37(17-23)16-20-7-9-36(10-8-20)28(38)32-19(3)4/h5-6,11-15,17-20H,7-10,16H2,1-4H3,(H,32,38)(H,33,34,35)
InChIKeyRQOACCGAPKEWKA-UHFFFAOYSA-N
XLogP4.98
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.65
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-4-[[4-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]methyl]piperidine-1-carboxamide?
The IUPAC name of N-propan-2-yl-4-[[4-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]methyl]piperidine-1-carboxamide (CID 118504146) is N-propan-2-yl-4-[[4-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]methyl]piperidine-1-carboxamide.
What is the SMILES notation for N-propan-2-yl-4-[[4-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]methyl]piperidine-1-carboxamide?
The canonical SMILES for N-propan-2-yl-4-[[4-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]methyl]piperidine-1-carboxamide is CC(C)NC(=O)N1CCC(Cn2cc(-c3cnc4ccc(Nc5cc(C(C)C)cnn5)nc4c3)cn2)CC1.
What is the InChIKey of N-propan-2-yl-4-[[4-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]methyl]piperidine-1-carboxamide?
The InChIKey is RQOACCGAPKEWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N9O/c1-18(2)21-12-27(35-30-14-21)34-26-6-5-24-25(33-26)11-22(13-29-24)23-15-31-37(17-23)16-20-7-9-36(10-8-20)28(38)32-19(3)4/h5-6,11-15,17-20H,7-10,16H2,1-4H3,(H,32,38)(H,33,34,35).
What are the key properties of N-propan-2-yl-4-[[4-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]methyl]piperidine-1-carboxamide?
N-propan-2-yl-4-[[4-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]methyl]piperidine-1-carboxamide has a molecular weight of 513.65 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-4-[[4-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]methyl]piperidine-1-carboxamide is sourced from PubChem (CID 118504146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).