N-[(3S)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]-1H-pyrazole-5-carboxamide

C20H18F3N9O — CID 139358086

IUPACN-[(3S)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]-1H-pyrazole-5-carboxamide
SMILESO=C(N[C@H]1CCCN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C1)c1ccn[nH]1
InChIInChI=1S/C20H18F3N9O/c21-20(22,23)15-11-32-14(8-26-17(32)9-25-15)18-24-5-4-16(29-18)31-7-1-2-12(10-31)28-19(33)13-3-6-27-30-13/h3-6,8-9,11-12H,1-2,7,10H2,(H,27,30)(H,28,33)/t12-/m0/s1
InChIKeyAKPPQYVBXMZXFH-LBPRGKRZSA-N
MW457.42 g/mol
LogP2.33
Rot. Bonds4

About N-[(3S)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]-1H-pyrazole-5-carboxamide

N-[(3S)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]-1H-pyrazole-5-carboxamide (PubChem CID 139358086) has the molecular formula C20H18F3N9O and a molecular weight of 457.42 g/mol. Its IUPAC name is N-[(3S)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]-1H-pyrazole-5-carboxamide
PubChem CID139358086
Molecular FormulaC20H18F3N9O
Molecular Weight457.42 g/mol
Exact Mass457.16
IUPAC NameN-[(3S)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]-1H-pyrazole-5-carboxamide
SMILESO=C(N[C@H]1CCCN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C1)c1ccn[nH]1
InChIInChI=1S/C20H18F3N9O/c21-20(22,23)15-11-32-14(8-26-17(32)9-25-15)18-24-5-4-16(29-18)31-7-1-2-12(10-31)28-19(33)13-3-6-27-30-13/h3-6,8-9,11-12H,1-2,7,10H2,(H,27,30)(H,28,33)/t12-/m0/s1
InChIKeyAKPPQYVBXMZXFH-LBPRGKRZSA-N
XLogP2.33
TPSA116.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.42
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(3S)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]-1H-pyrazole-5-carboxamide (CID 139358086) is N-[(3S)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(3S)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(3S)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]-1H-pyrazole-5-carboxamide is O=C(N[C@H]1CCCN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C1)c1ccn[nH]1.
What is the InChIKey of N-[(3S)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]-1H-pyrazole-5-carboxamide?
The InChIKey is AKPPQYVBXMZXFH-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H18F3N9O/c21-20(22,23)15-11-32-14(8-26-17(32)9-25-15)18-24-5-4-16(29-18)31-7-1-2-12(10-31)28-19(33)13-3-6-27-30-13/h3-6,8-9,11-12H,1-2,7,10H2,(H,27,30)(H,28,33)/t12-/m0/s1.
What are the key properties of N-[(3S)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]-1H-pyrazole-5-carboxamide?
N-[(3S)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]-1H-pyrazole-5-carboxamide has a molecular weight of 457.42 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 139358086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).