[(3S)-1-[4-methyl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]pyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid

C16H20F3N7O2 — CID 66708874

IUPAC[(3S)-1-[4-methyl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]pyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid
SMILESCc1cc(Nc2ccn[nH]2)nc(N2CC[C@H](N(C(=O)O)[C@@H](C)C(F)(F)F)C2)n1
InChIInChI=1S/C16H20F3N7O2/c1-9-7-13(22-12-3-5-20-24-12)23-14(21-9)25-6-4-11(8-25)26(15(27)28)10(2)16(17,18)19/h3,5,7,10-11H,4,6,8H2,1-2H3,(H,27,28)(H2,20,21,22,23,24)/t10-,11-/m0/s1
InChIKeyOSAYYABRASOHTM-QWRGUYRKSA-N
MW399.38 g/mol
LogP2.76
Rot. Bonds5

About [(3S)-1-[4-methyl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]pyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid

[(3S)-1-[4-methyl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]pyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid (PubChem CID 66708874) has the molecular formula C16H20F3N7O2 and a molecular weight of 399.38 g/mol. Its IUPAC name is [(3S)-1-[4-methyl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]pyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(3S)-1-[4-methyl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]pyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid
PubChem CID66708874
Molecular FormulaC16H20F3N7O2
Molecular Weight399.38 g/mol
Exact Mass399.16
IUPAC Name[(3S)-1-[4-methyl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]pyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid
SMILESCc1cc(Nc2ccn[nH]2)nc(N2CC[C@H](N(C(=O)O)[C@@H](C)C(F)(F)F)C2)n1
InChIInChI=1S/C16H20F3N7O2/c1-9-7-13(22-12-3-5-20-24-12)23-14(21-9)25-6-4-11(8-25)26(15(27)28)10(2)16(17,18)19/h3,5,7,10-11H,4,6,8H2,1-2H3,(H,27,28)(H2,20,21,22,23,24)/t10-,11-/m0/s1
InChIKeyOSAYYABRASOHTM-QWRGUYRKSA-N
XLogP2.76
TPSA110.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[4-methyl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]pyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid?
The IUPAC name of [(3S)-1-[4-methyl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]pyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid (CID 66708874) is [(3S)-1-[4-methyl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]pyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid.
What is the SMILES notation for [(3S)-1-[4-methyl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]pyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid?
The canonical SMILES for [(3S)-1-[4-methyl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]pyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid is Cc1cc(Nc2ccn[nH]2)nc(N2CC[C@H](N(C(=O)O)[C@@H](C)C(F)(F)F)C2)n1.
What is the InChIKey of [(3S)-1-[4-methyl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]pyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid?
The InChIKey is OSAYYABRASOHTM-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H20F3N7O2/c1-9-7-13(22-12-3-5-20-24-12)23-14(21-9)25-6-4-11(8-25)26(15(27)28)10(2)16(17,18)19/h3,5,7,10-11H,4,6,8H2,1-2H3,(H,27,28)(H2,20,21,22,23,24)/t10-,11-/m0/s1.
What are the key properties of [(3S)-1-[4-methyl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]pyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid?
[(3S)-1-[4-methyl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]pyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid has a molecular weight of 399.38 g/mol, XLogP of 2.76, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[4-methyl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]pyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid is sourced from PubChem (CID 66708874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).