N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)oxy]pyrimidin-2-yl]piperazine-1-carboxamide

C24H27FN10O2 — CID 146399280

IUPACN-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)oxy]pyrimidin-2-yl]piperazine-1-carboxamide
SMILESCc1cc(Oc2cc(C)[nH]n2)nc(N2CCN(C(=O)N[C@@H](C)c3ccc(-n4cc(F)cn4)nc3)CC2)n1
InChIInChI=1S/C24H27FN10O2/c1-15-10-21(37-22-11-16(2)31-32-22)30-23(28-15)33-6-8-34(9-7-33)24(36)29-17(3)18-4-5-20(26-12-18)35-14-19(25)13-27-35/h4-5,10-14,17H,6-9H2,1-3H3,(H,29,36)(H,31,32)/t17-/m0/s1
InChIKeyXQRGWOYFXXKMBJ-KRWDZBQOSA-N
MW506.55 g/mol
LogP2.92
Rot. Bonds6

About N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)oxy]pyrimidin-2-yl]piperazine-1-carboxamide

N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)oxy]pyrimidin-2-yl]piperazine-1-carboxamide (PubChem CID 146399280) has the molecular formula C24H27FN10O2 and a molecular weight of 506.55 g/mol. Its IUPAC name is N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)oxy]pyrimidin-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)oxy]pyrimidin-2-yl]piperazine-1-carboxamide
PubChem CID146399280
Molecular FormulaC24H27FN10O2
Molecular Weight506.55 g/mol
Exact Mass506.23
IUPAC NameN-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)oxy]pyrimidin-2-yl]piperazine-1-carboxamide
SMILESCc1cc(Oc2cc(C)[nH]n2)nc(N2CCN(C(=O)N[C@@H](C)c3ccc(-n4cc(F)cn4)nc3)CC2)n1
InChIInChI=1S/C24H27FN10O2/c1-15-10-21(37-22-11-16(2)31-32-22)30-23(28-15)33-6-8-34(9-7-33)24(36)29-17(3)18-4-5-20(26-12-18)35-14-19(25)13-27-35/h4-5,10-14,17H,6-9H2,1-3H3,(H,29,36)(H,31,32)/t17-/m0/s1
InChIKeyXQRGWOYFXXKMBJ-KRWDZBQOSA-N
XLogP2.92
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.55
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)oxy]pyrimidin-2-yl]piperazine-1-carboxamide?
The IUPAC name of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)oxy]pyrimidin-2-yl]piperazine-1-carboxamide (CID 146399280) is N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)oxy]pyrimidin-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)oxy]pyrimidin-2-yl]piperazine-1-carboxamide?
The canonical SMILES for N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)oxy]pyrimidin-2-yl]piperazine-1-carboxamide is Cc1cc(Oc2cc(C)[nH]n2)nc(N2CCN(C(=O)N[C@@H](C)c3ccc(-n4cc(F)cn4)nc3)CC2)n1.
What is the InChIKey of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)oxy]pyrimidin-2-yl]piperazine-1-carboxamide?
The InChIKey is XQRGWOYFXXKMBJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H27FN10O2/c1-15-10-21(37-22-11-16(2)31-32-22)30-23(28-15)33-6-8-34(9-7-33)24(36)29-17(3)18-4-5-20(26-12-18)35-14-19(25)13-27-35/h4-5,10-14,17H,6-9H2,1-3H3,(H,29,36)(H,31,32)/t17-/m0/s1.
What are the key properties of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)oxy]pyrimidin-2-yl]piperazine-1-carboxamide?
N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)oxy]pyrimidin-2-yl]piperazine-1-carboxamide has a molecular weight of 506.55 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)oxy]pyrimidin-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 146399280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).