(3S)-1-[6-[(5-cyclopropylpyrazin-2-yl)amino]-4-piperazin-1-yl-2-pyridinyl]-4,4-difluoropyrrolidin-3-ol

C20H25F2N7O — CID 177317970

IUPAC(3S)-1-[6-[(5-cyclopropylpyrazin-2-yl)amino]-4-piperazin-1-yl-2-pyridinyl]-4,4-difluoropyrrolidin-3-ol
SMILESO[C@H]1CN(c2cc(N3CCNCC3)cc(Nc3cnc(C4CC4)cn3)n2)CC1(F)F
InChIInChI=1S/C20H25F2N7O/c21-20(22)12-29(11-16(20)30)19-8-14(28-5-3-23-4-6-28)7-17(27-19)26-18-10-24-15(9-25-18)13-1-2-13/h7-10,13,16,23,30H,1-6,11-12H2,(H,25,26,27)/t16-/m0/s1
InChIKeyUOOLWKWZLSJKEY-INIZCTEOSA-N
MW417.46 g/mol
LogP1.72
Rot. Bonds5

About (3S)-1-[6-[(5-cyclopropylpyrazin-2-yl)amino]-4-piperazin-1-yl-2-pyridinyl]-4,4-difluoropyrrolidin-3-ol

(3S)-1-[6-[(5-cyclopropylpyrazin-2-yl)amino]-4-piperazin-1-yl-2-pyridinyl]-4,4-difluoropyrrolidin-3-ol (PubChem CID 177317970) has the molecular formula C20H25F2N7O and a molecular weight of 417.46 g/mol. Its IUPAC name is (3S)-1-[6-[(5-cyclopropylpyrazin-2-yl)amino]-4-piperazin-1-yl-2-pyridinyl]-4,4-difluoropyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[6-[(5-cyclopropylpyrazin-2-yl)amino]-4-piperazin-1-yl-2-pyridinyl]-4,4-difluoropyrrolidin-3-ol
PubChem CID177317970
Molecular FormulaC20H25F2N7O
Molecular Weight417.46 g/mol
Exact Mass417.21
IUPAC Name(3S)-1-[6-[(5-cyclopropylpyrazin-2-yl)amino]-4-piperazin-1-yl-2-pyridinyl]-4,4-difluoropyrrolidin-3-ol
SMILESO[C@H]1CN(c2cc(N3CCNCC3)cc(Nc3cnc(C4CC4)cn3)n2)CC1(F)F
InChIInChI=1S/C20H25F2N7O/c21-20(22)12-29(11-16(20)30)19-8-14(28-5-3-23-4-6-28)7-17(27-19)26-18-10-24-15(9-25-18)13-1-2-13/h7-10,13,16,23,30H,1-6,11-12H2,(H,25,26,27)/t16-/m0/s1
InChIKeyUOOLWKWZLSJKEY-INIZCTEOSA-N
XLogP1.72
TPSA89.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3S)-1-[6-[(5-cyclopropylpyrazin-2-yl)amino]-4-piperazin-1-yl-2-pyridinyl]-4,4-difluoropyrrolidin-3-ol with MolForge

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Related Compounds

Sra-737
CID 72165232
2-(4-(6-(Pyridin-4-yl)-3-(pyrrolidin-1-yl)pyrazin-2-yl)piperazin-1-yl)ethanol
CID 46216813
5-[[5-[(E)-4-hydroxybut-1-enyl]-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile
CID 59613434
CID 90183658
CID 90183658
1-(Dimethylamino)-3-[4-(6-pyridin-4-yl-3-pyrrolidin-1-ylpyrazin-2-yl)piperazin-1-yl]propan-2-ol
CID 90654805
N-[2-hydroxy-3-[4-(6-pyridin-4-yl-3-pyrrolidin-1-ylpyrazin-2-yl)piperazin-1-yl]propyl]acetamide
CID 90654806
(4S)-3,3-difluoro-1-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]piperidin-4-ol
CID 127036732
Unii-lcr5pkk3H6
CID 72202596
2-{Methyl-[4-pyrrolidin-3-yl-6-(4-trifluoromethyl-pyridin-2-ylamino)-pyrimidin-2-yl]-amino}-ethanol
CID 117685450
US9663526, Example 20
CID 118878138
US9663526, Example 21
CID 118878272
US9802918, Example 30
CID 124089632

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[6-[(5-cyclopropylpyrazin-2-yl)amino]-4-piperazin-1-yl-2-pyridinyl]-4,4-difluoropyrrolidin-3-ol?
The IUPAC name of (3S)-1-[6-[(5-cyclopropylpyrazin-2-yl)amino]-4-piperazin-1-yl-2-pyridinyl]-4,4-difluoropyrrolidin-3-ol (CID 177317970) is (3S)-1-[6-[(5-cyclopropylpyrazin-2-yl)amino]-4-piperazin-1-yl-2-pyridinyl]-4,4-difluoropyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[6-[(5-cyclopropylpyrazin-2-yl)amino]-4-piperazin-1-yl-2-pyridinyl]-4,4-difluoropyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[6-[(5-cyclopropylpyrazin-2-yl)amino]-4-piperazin-1-yl-2-pyridinyl]-4,4-difluoropyrrolidin-3-ol is O[C@H]1CN(c2cc(N3CCNCC3)cc(Nc3cnc(C4CC4)cn3)n2)CC1(F)F.
What is the InChIKey of (3S)-1-[6-[(5-cyclopropylpyrazin-2-yl)amino]-4-piperazin-1-yl-2-pyridinyl]-4,4-difluoropyrrolidin-3-ol?
The InChIKey is UOOLWKWZLSJKEY-INIZCTEOSA-N. The full InChI is InChI=1S/C20H25F2N7O/c21-20(22)12-29(11-16(20)30)19-8-14(28-5-3-23-4-6-28)7-17(27-19)26-18-10-24-15(9-25-18)13-1-2-13/h7-10,13,16,23,30H,1-6,11-12H2,(H,25,26,27)/t16-/m0/s1.
What are the key properties of (3S)-1-[6-[(5-cyclopropylpyrazin-2-yl)amino]-4-piperazin-1-yl-2-pyridinyl]-4,4-difluoropyrrolidin-3-ol?
(3S)-1-[6-[(5-cyclopropylpyrazin-2-yl)amino]-4-piperazin-1-yl-2-pyridinyl]-4,4-difluoropyrrolidin-3-ol has a molecular weight of 417.46 g/mol, XLogP of 1.72, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[6-[(5-cyclopropylpyrazin-2-yl)amino]-4-piperazin-1-yl-2-pyridinyl]-4,4-difluoropyrrolidin-3-ol is sourced from PubChem (CID 177317970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).